2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one

C20H19F2N3O3 — CID 134290332

IUPAC2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H19F2N3O3/c1-12-8-17(27-2)18(28-3)9-16(12)23-20-24-19(26)15(22)11-25(20)10-13-4-6-14(21)7-5-13/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyVFDAPHFUGPRJSK-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.64
Rot. Bonds6

About 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one

2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290332) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290332
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H19F2N3O3/c1-12-8-17(27-2)18(28-3)9-16(12)23-20-24-19(26)15(22)11-25(20)10-13-4-6-14(21)7-5-13/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyVFDAPHFUGPRJSK-UHFFFAOYSA-N
XLogP3.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one (CID 134290332) is 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is VFDAPHFUGPRJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-12-8-17(27-2)18(28-3)9-16(12)23-20-24-19(26)15(22)11-25(20)10-13-4-6-14(21)7-5-13/h4-9,11H,10H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one?
2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 387.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-methylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).