5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one

C18H17ClN4O — CID 134290153

IUPAC5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(N)cn1Cc1ccccc1
InChIInChI=1S/C18H17ClN4O/c1-12-14(19)8-5-9-16(12)21-18-22-17(24)15(20)11-23(18)10-13-6-3-2-4-7-13/h2-9,11H,10,20H2,1H3,(H,21,22,24)
InChIKeyQQNOFTOFSAJQEE-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.58
Rot. Bonds4

About 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one

5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one (PubChem CID 134290153) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
PubChem CID134290153
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(N)cn1Cc1ccccc1
InChIInChI=1S/C18H17ClN4O/c1-12-14(19)8-5-9-16(12)21-18-22-17(24)15(20)11-23(18)10-13-6-3-2-4-7-13/h2-9,11H,10,20H2,1H3,(H,21,22,24)
InChIKeyQQNOFTOFSAJQEE-UHFFFAOYSA-N
XLogP3.58
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
CID 134290301
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide
CID 134290796
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxetan-3-yl)acetamide
CID 134291313
1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one
CID 159303713
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide
CID 134290413
2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 145173983
1-benzyl-2-(3-chloro-2-methylanilino)-N-(oxan-4-yl)-4-oxopyrimidine-5-carboxamide;1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carboxylic acid
CID 160501950
ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate
CID 163928985
3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
CID 145412304
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one?
The IUPAC name of 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one (CID 134290153) is 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one.
What is the SMILES notation for 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one?
The canonical SMILES for 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(N)cn1Cc1ccccc1.
What is the InChIKey of 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one?
The InChIKey is QQNOFTOFSAJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-12-14(19)8-5-9-16(12)21-18-22-17(24)15(20)11-23(18)10-13-6-3-2-4-7-13/h2-9,11H,10,20H2,1H3,(H,21,22,24).
What are the key properties of 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one?
5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one has a molecular weight of 340.81 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).