1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one

C18H15F3N4O2 — CID 134291509

IUPAC1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
SMILESCOc1ccc(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(F)c2)c(C)n1
InChIInChI=1S/C18H15F3N4O2/c1-10-15(5-6-16(22-10)27-2)23-18-24-17(26)14(21)9-25(18)8-11-3-4-12(19)13(20)7-11/h3-7,9H,8H2,1-2H3,(H,23,24,26)
InChIKeyPQTDABJQYWNIMO-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.16
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one (PubChem CID 134291509) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
PubChem CID134291509
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
SMILESCOc1ccc(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(F)c2)c(C)n1
InChIInChI=1S/C18H15F3N4O2/c1-10-15(5-6-16(22-10)27-2)23-18-24-17(26)14(21)9-25(18)8-11-3-4-12(19)13(20)7-11/h3-7,9H,8H2,1-2H3,(H,23,24,26)
InChIKeyPQTDABJQYWNIMO-UHFFFAOYSA-N
XLogP3.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one (CID 134291509) is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one is COc1ccc(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(F)c2)c(C)n1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one?
The InChIKey is PQTDABJQYWNIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-10-15(5-6-16(22-10)27-2)23-18-24-17(26)14(21)9-25(18)8-11-3-4-12(19)13(20)7-11/h3-7,9H,8H2,1-2H3,(H,23,24,26).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one has a molecular weight of 376.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one is sourced from PubChem (CID 134291509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).