2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one

C20H19ClFN3O2 — CID 134290506

IUPAC2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(C)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H19ClFN3O2/c1-12-9-14(7-8-16(12)22)10-25-11-18(27-3)19(26)24-20(25)23-17-6-4-5-15(21)13(17)2/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyUCOFYFVQGCTEQC-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.45
Rot. Bonds5

About 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one

2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290506) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290506
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(C)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H19ClFN3O2/c1-12-9-14(7-8-16(12)22)10-25-11-18(27-3)19(26)24-20(25)23-17-6-4-5-15(21)13(17)2/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyUCOFYFVQGCTEQC-UHFFFAOYSA-N
XLogP4.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
2-[2-Chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134290160
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290165
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-[2-Chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290204
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
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
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290506) is 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(C)c2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is UCOFYFVQGCTEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-12-9-14(7-8-16(12)22)10-25-11-18(27-3)19(26)24-20(25)23-17-6-4-5-15(21)13(17)2/h4-9,11H,10H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 387.84 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).