1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one

C20H16F5N3O2 — CID 134290518

IUPAC1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cccc(C(F)(F)F)c2C)nc1=O
InChIInChI=1S/C20H16F5N3O2/c1-11-13(20(23,24)25)4-3-5-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-6-7-14(21)15(22)8-12/h3-8,10H,9H2,1-2H3,(H,26,27,29)
InChIKeyUHRRKFWWBARKGN-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.65
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one (PubChem CID 134290518) has the molecular formula C20H16F5N3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
PubChem CID134290518
Molecular FormulaC20H16F5N3O2
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cccc(C(F)(F)F)c2C)nc1=O
InChIInChI=1S/C20H16F5N3O2/c1-11-13(20(23,24)25)4-3-5-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-6-7-14(21)15(22)8-12/h3-8,10H,9H2,1-2H3,(H,26,27,29)
InChIKeyUHRRKFWWBARKGN-UHFFFAOYSA-N
XLogP4.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
2-[3-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290526
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one
CID 134290641
1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290798
1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 147205765
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536
1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291028
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one (CID 134290518) is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cccc(C(F)(F)F)c2C)nc1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one?
The InChIKey is UHRRKFWWBARKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O2/c1-11-13(20(23,24)25)4-3-5-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-6-7-14(21)15(22)8-12/h3-8,10H,9H2,1-2H3,(H,26,27,29).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one has a molecular weight of 425.36 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).