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

C20H18ClF2N3O2 — CID 134290431

IUPAC2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(NCc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H18ClF2N3O2/c1-12-14(4-3-5-17(12)21)9-24-20-25-19(27)18(28-2)11-26(20)10-13-6-15(22)8-16(23)7-13/h3-8,11H,9-10H2,1-2H3,(H,24,25,27)
InChIKeyHVATUDVNRFARQB-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.15
Rot. Bonds6

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

2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290431) has the molecular formula C20H18ClF2N3O2 and a molecular weight of 405.83 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290431
Molecular FormulaC20H18ClF2N3O2
Molecular Weight405.83 g/mol
Exact Mass405.11
IUPAC Name2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(NCc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H18ClF2N3O2/c1-12-14(4-3-5-17(12)21)9-24-20-25-19(27)18(28-2)11-26(20)10-13-6-15(22)8-16(23)7-13/h3-8,11H,9-10H2,1-2H3,(H,24,25,27)
InChIKeyHVATUDVNRFARQB-UHFFFAOYSA-N
XLogP4.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290431) is 2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(NCc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is HVATUDVNRFARQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2/c1-12-14(4-3-5-17(12)21)9-24-20-25-19(27)18(28-2)11-26(20)10-13-6-15(22)8-16(23)7-13/h3-8,11H,9-10H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 405.83 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).