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

C20H18F3N3O2 — CID 134290959

IUPAC1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
SMILESCOCc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C20H18F3N3O2/c1-12-3-4-13(11-28-2)7-18(12)24-20-25-19(27)17(23)10-26(20)9-14-5-15(21)8-16(22)6-14/h3-8,10H,9,11H2,1-2H3,(H,24,25,27)
InChIKeyHNGIDTFIERVKHA-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.91
Rot. Bonds6

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

1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one (PubChem CID 134290959) 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-(methoxymethyl)-2-methylanilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
PubChem CID134290959
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one
SMILESCOCc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C20H18F3N3O2/c1-12-3-4-13(11-28-2)7-18(12)24-20-25-19(27)17(23)10-26(20)9-14-5-15(21)8-16(22)6-14/h3-8,10H,9,11H2,1-2H3,(H,24,25,27)
InChIKeyHNGIDTFIERVKHA-UHFFFAOYSA-N
XLogP3.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-(methoxymethyl)-2-methylanilino]pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one (CID 134290959) is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one is COCc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one?
The InChIKey is HNGIDTFIERVKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-12-3-4-13(11-28-2)7-18(12)24-20-25-19(27)17(23)10-26(20)9-14-5-15(21)8-16(22)6-14/h3-8,10H,9,11H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(methoxymethyl)-2-methylanilino]pyrimidin-4-one has a molecular weight of 389.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 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-(methoxymethyl)-2-methylanilino]pyrimidin-4-one is sourced from PubChem (CID 134290959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).