5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one

C18H12ClF4N3O — CID 21089837

IUPAC5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one
SMILESCc1nc(NCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C18H12ClF4N3O/c1-9-25-17(24-8-10-5-6-11(20)7-14(10)23)15(19)18(27)26(9)16-12(21)3-2-4-13(16)22/h2-7,24H,8H2,1H3
InChIKeyWNCYVKVCQJMYAH-UHFFFAOYSA-N
MW397.76 g/mol
LogP4.36
Rot. Bonds4

About 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one

5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one (PubChem CID 21089837) has the molecular formula C18H12ClF4N3O and a molecular weight of 397.76 g/mol. Its IUPAC name is 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one
PubChem CID21089837
Molecular FormulaC18H12ClF4N3O
Molecular Weight397.76 g/mol
Exact Mass397.06
IUPAC Name5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one
SMILESCc1nc(NCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cccc1F
InChIInChI=1S/C18H12ClF4N3O/c1-9-25-17(24-8-10-5-6-11(20)7-14(10)23)15(19)18(27)26(9)16-12(21)3-2-4-13(16)22/h2-7,24H,8H2,1H3
InChIKeyWNCYVKVCQJMYAH-UHFFFAOYSA-N
XLogP4.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one?
The IUPAC name of 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one (CID 21089837) is 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one is Cc1nc(NCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one?
The InChIKey is WNCYVKVCQJMYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O/c1-9-25-17(24-8-10-5-6-11(20)7-14(10)23)15(19)18(27)26(9)16-12(21)3-2-4-13(16)22/h2-7,24H,8H2,1H3.
What are the key properties of 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one?
5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one has a molecular weight of 397.76 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methylamino]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).