![CAS 893444-55-8 5-Chloro-3-methyl-1,2,3,4-tetrahydropyrimido[4,5-d]pyrimidin-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/893444-55-8.gif)
CAS RN: 893444-55-8
5-Chloro-3-methyl-1,2,3,4-tetrahydropyrimido[4,5-d]pyrimidin-2-one
- Product code: SSC-201247
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
893444-55-8 / 5-chloro-3-methyl-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
Basic Information
CAS
893444-55-8
Multi CAS
No
Molecular Formula
C7H7CLN4O
Molecular Weight
198.610000
Exact Mass
198.030839
InChI
InChI=1S/C7H7ClN4O/c1-12-2-4-5(8)9-3-10-6(4)11-7(12)13/h3H,2H2,1H3,(H,9,10,11,13)
InChIKey
NCMFZRZYZQHSPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.53
TPSA
58.12
LogP / Solubility
WLOGP
1.11
MLOGP
0.97
XLogP3
0.3
Consensus LogP
0.79
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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