5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one

C18H13Cl2F2N3O — CID 134290530

IUPAC5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(Cl)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H13Cl2F2N3O/c1-10-12(19)3-2-4-16(10)23-18-24-17(26)13(20)9-25(18)8-11-5-6-14(21)15(22)7-11/h2-7,9H,8H2,1H3,(H,23,24,26)
InChIKeyZJAONLSKKYKSLG-UHFFFAOYSA-N
MW396.22 g/mol
LogP4.93
Rot. Bonds4

About 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one

5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290530) has the molecular formula C18H13Cl2F2N3O and a molecular weight of 396.22 g/mol. Its IUPAC name is 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290530
Molecular FormulaC18H13Cl2F2N3O
Molecular Weight396.22 g/mol
Exact Mass395.04
IUPAC Name5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(Cl)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H13Cl2F2N3O/c1-10-12(19)3-2-4-16(10)23-18-24-17(26)13(20)9-25(18)8-11-5-6-14(21)15(22)7-11/h2-7,9H,8H2,1H3,(H,23,24,26)
InChIKeyZJAONLSKKYKSLG-UHFFFAOYSA-N
XLogP4.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
2-(3-Chloro-2-methyl-phenylamino)-6-methyl-3H-pyrimidin-4-one
CID 135538485
1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
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-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
5-Fluoro-2-(5-fluoro-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290256
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
2-(3-Chloro-2-methylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290302
1-[(4-Chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290319
1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 134290323

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one (CID 134290530) is 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(Cl)cn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is ZJAONLSKKYKSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2N3O/c1-10-12(19)3-2-4-16(10)23-18-24-17(26)13(20)9-25(18)8-11-5-6-14(21)15(22)7-11/h2-7,9H,8H2,1H3,(H,23,24,26).
What are the key properties of 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one?
5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 396.22 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).