2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C21H23FN4O2 — CID 134290733

IUPAC2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(Nc2cccc(N(C)C)c2C)nc1=O
InChIInChI=1S/C21H23FN4O2/c1-14-17(6-5-7-18(14)25(2)3)23-21-24-20(27)19(28-4)13-26(21)12-15-8-10-16(22)11-9-15/h5-11,13H,12H2,1-4H3,(H,23,24,27)
InChIKeyXPNPDUYGWPKXEO-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.56
Rot. Bonds6

About 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290733) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290733
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(Nc2cccc(N(C)C)c2C)nc1=O
InChIInChI=1S/C21H23FN4O2/c1-14-17(6-5-7-18(14)25(2)3)23-21-24-20(27)19(28-4)13-26(21)12-15-8-10-16(22)11-9-15/h5-11,13H,12H2,1-4H3,(H,23,24,27)
InChIKeyXPNPDUYGWPKXEO-UHFFFAOYSA-N
XLogP3.56
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(4-Fluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290241
2-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
5-Fluoro-2-(5-fluoro-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290256
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290287
2-(3-Chloro-2-methylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290302
1-Benzyl-2-(3-fluoro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290315
1-[(4-Chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290319
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290322
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290362

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290733) is 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)cc2)c(Nc2cccc(N(C)C)c2C)nc1=O.
What is the InChIKey of 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is XPNPDUYGWPKXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-14-17(6-5-7-18(14)25(2)3)23-21-24-20(27)19(28-4)13-26(21)12-15-8-10-16(22)11-9-15/h5-11,13H,12H2,1-4H3,(H,23,24,27).
What are the key properties of 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 382.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2-methylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).