1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide

C21H20F2N4O3 — CID 134291171

IUPAC1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide
SMILESCOc1cc(C)c(Nc2nc(=O)c(C(N)=O)cn2Cc2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C21H20F2N4O3/c1-11-7-18(30-3)12(2)6-17(11)25-21-26-20(29)14(19(24)28)10-27(21)9-13-4-5-15(22)16(23)8-13/h4-8,10H,9H2,1-3H3,(H2,24,28)(H,25,26,29)
InChIKeyWCANCIJWFJFAHY-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.04
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide (PubChem CID 134291171) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide
PubChem CID134291171
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide
SMILESCOc1cc(C)c(Nc2nc(=O)c(C(N)=O)cn2Cc2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C21H20F2N4O3/c1-11-7-18(30-3)12(2)6-17(11)25-21-26-20(29)14(19(24)28)10-27(21)9-13-4-5-15(22)16(23)8-13/h4-8,10H,9H2,1-3H3,(H2,24,28)(H,25,26,29)
InChIKeyWCANCIJWFJFAHY-UHFFFAOYSA-N
XLogP3.04
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
CID 134290906
1-[(3-chlorophenyl)methyl]-5-fluoro-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290458
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290798
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291028
1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 160805430
1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one
CID 134290641
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide (CID 134291171) is 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide is COc1cc(C)c(Nc2nc(=O)c(C(N)=O)cn2Cc2ccc(F)c(F)c2)cc1C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide?
The InChIKey is WCANCIJWFJFAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-11-7-18(30-3)12(2)6-17(11)25-21-26-20(29)14(19(24)28)10-27(21)9-13-4-5-15(22)16(23)8-13/h4-8,10H,9H2,1-3H3,(H2,24,28)(H,25,26,29).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 134291171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).