1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one

C19H16F3N3O2 — CID 134291051

IUPAC1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
SMILESCc1ccc(CO)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H16F3N3O2/c1-11-2-3-12(10-26)6-17(11)23-19-24-18(27)16(22)9-25(19)8-13-4-14(20)7-15(21)5-13/h2-7,9,26H,8,10H2,1H3,(H,23,24,27)
InChIKeyBHVRYQNDYPYKSF-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.25
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one

1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one (PubChem CID 134291051) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
PubChem CID134291051
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
SMILESCc1ccc(CO)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H16F3N3O2/c1-11-2-3-12(10-26)6-17(11)23-19-24-18(27)16(22)9-25(19)8-13-4-14(20)7-15(21)5-13/h2-7,9,26H,8,10H2,1H3,(H,23,24,27)
InChIKeyBHVRYQNDYPYKSF-UHFFFAOYSA-N
XLogP3.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464281
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one
CID 134290932
1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one
CID 158199491
5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
CID 134464286
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
CID 134290902
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428
2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291709
5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291166
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
CID 145173757
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134291033

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one (CID 134291051) is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one is Cc1ccc(CO)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one?
The InChIKey is BHVRYQNDYPYKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-11-2-3-12(10-26)6-17(11)23-19-24-18(27)16(22)9-25(19)8-13-4-14(20)7-15(21)5-13/h2-7,9,26H,8,10H2,1H3,(H,23,24,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one has a molecular weight of 375.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one is sourced from PubChem (CID 134291051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).