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

C20H18Cl2FN3O2 — CID 134291434

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(NCc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H18Cl2FN3O2/c1-12-14(4-3-5-15(12)21)9-24-20-25-19(27)18(28-2)11-26(20)10-13-6-7-17(23)16(22)8-13/h3-8,11H,9-10H2,1-2H3,(H,24,25,27)
InChIKeyPXVUBNPGDAYVER-UHFFFAOYSA-N
MW422.29 g/mol
LogP4.67
Rot. Bonds6

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one (PubChem CID 134291434) has the molecular formula C20H18Cl2FN3O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
PubChem CID134291434
Molecular FormulaC20H18Cl2FN3O2
Molecular Weight422.29 g/mol
Exact Mass421.08
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(NCc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H18Cl2FN3O2/c1-12-14(4-3-5-15(12)21)9-24-20-25-19(27)18(28-2)11-26(20)10-13-6-7-17(23)16(22)8-13/h3-8,11H,9-10H2,1-2H3,(H,24,25,27)
InChIKeyPXVUBNPGDAYVER-UHFFFAOYSA-N
XLogP4.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one (CID 134291434) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(NCc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one?
The InChIKey is PXVUBNPGDAYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O2/c1-12-14(4-3-5-15(12)21)9-24-20-25-19(27)18(28-2)11-26(20)10-13-6-7-17(23)16(22)8-13/h3-8,11H,9-10H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one has a molecular weight of 422.29 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134291434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).