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CAS 1770091-67-2 5-iodo-2-[(4-methoxyphenyl)methoxy]pyrimidine molecular structure lightbox
CAS RN: 1770091-67-2

5-iodo-2-[(4-methoxyphenyl)methoxy]pyrimidine

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Batchno.20250129 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
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1770091-67-2 / 5-iodo-2-[(4-methoxyphenyl)methoxy]pyrimidine

5-IODO-2-[(4-METHOXYPHENYL)METHOXY]PYRIMIDINE | MFCD34646071 | 5-Iodo-2-((4-methoxybenzyl)oxy)pyrimidine

Standard CAS: 1770091-67-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1770091-67-2
Multi CAS
No
Molecular Formula
C12H11In2O2
Molecular Weight
342.130000
Exact Mass
341.986530
SMILES
COC1=CC=C(C=C1)COC2=NC=C(C=N2)I
InChI
InChI=1S/C12H11IN2O2/c1-16-11-4-2-9(3-5-11)8-17-12-14-6-10(13)7-15-12/h2-7H,8H2,1H3
InChIKey
CCQRELAAAYZYBF-UHFFFAOYSA-N
Synonyms
5-IODO-2-[(4-METHOXYPHENYL)METHOXY]PYRIMIDINE MFCD34646071 5-Iodo-2-((4-methoxybenzyl)oxy)pyrimidine PS-19405 F89739

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
72.08
TPSA
44.24

LogP / Solubility

WLOGP
2.67
MLOGP
2.37
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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