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

C20H18F3N3O2 — CID 134469262

IUPAC1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one
SMILESCc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)cc1CO
InChIInChI=1S/C20H18F3N3O2/c1-11-3-12(2)18(6-14(11)10-27)24-20-25-19(28)17(23)9-26(20)8-13-4-15(21)7-16(22)5-13/h3-7,9,27H,8,10H2,1-2H3,(H,24,25,28)
InChIKeyRUDQNXYPOKELDC-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.56
Rot. Bonds5

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

1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one (PubChem CID 134469262) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one
PubChem CID134469262
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one
SMILESCc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)cc1CO
InChIInChI=1S/C20H18F3N3O2/c1-11-3-12(2)18(6-14(11)10-27)24-20-25-19(28)17(23)9-26(20)8-13-4-15(21)7-16(22)5-13/h3-7,9,27H,8,10H2,1-2H3,(H,24,25,28)
InChIKeyRUDQNXYPOKELDC-UHFFFAOYSA-N
XLogP3.56
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one (CID 134469262) is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one is Cc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)cc1CO.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one?
The InChIKey is RUDQNXYPOKELDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-11-3-12(2)18(6-14(11)10-27)24-20-25-19(28)17(23)9-26(20)8-13-4-15(21)7-16(22)5-13/h3-7,9,27H,8,10H2,1-2H3,(H,24,25,28).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2,4-dimethylanilino]pyrimidin-4-one has a molecular weight of 389.38 g/mol, XLogP of 3.56, 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)-2,4-dimethylanilino]pyrimidin-4-one is sourced from PubChem (CID 134469262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).