1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one

C20H20ClN3O2 — CID 134290212

IUPAC1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NCc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H20ClN3O2/c1-14-16(9-6-10-17(14)21)11-22-20-23-19(25)18(26-2)13-24(20)12-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,22,23,25)
InChIKeyKSYXQOUJJNDMFH-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.87
Rot. Bonds6

About 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one

1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one (PubChem CID 134290212) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
PubChem CID134290212
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NCc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H20ClN3O2/c1-14-16(9-6-10-17(14)21)11-22-20-23-19(25)18(26-2)13-24(20)12-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,22,23,25)
InChIKeyKSYXQOUJJNDMFH-UHFFFAOYSA-N
XLogP3.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one (CID 134290212) is 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(NCc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The InChIKey is KSYXQOUJJNDMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-14-16(9-6-10-17(14)21)11-22-20-23-19(25)18(26-2)13-24(20)12-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,22,23,25).
What are the key properties of 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one?
1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one has a molecular weight of 369.85 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).