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

C18H12ClF4N3O — CID 134291744

IUPAC2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H12ClF4N3O/c1-9-11(19)3-2-4-15(9)24-18-25-17(27)14(22)8-26(18)7-10-5-12(20)16(23)13(21)6-10/h2-6,8H,7H2,1H3,(H,24,25,27)
InChIKeyBMNCSJIULJQINZ-UHFFFAOYSA-N
MW397.76 g/mol
LogP4.55
Rot. Bonds4

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

2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291744) has the molecular formula C18H12ClF4N3O and a molecular weight of 397.76 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291744
Molecular FormulaC18H12ClF4N3O
Molecular Weight397.76 g/mol
Exact Mass397.06
IUPAC Name2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H12ClF4N3O/c1-9-11(19)3-2-4-15(9)24-18-25-17(27)14(22)8-26(18)7-10-5-12(20)16(23)13(21)6-10/h2-6,8H,7H2,1H3,(H,24,25,27)
InChIKeyBMNCSJIULJQINZ-UHFFFAOYSA-N
XLogP4.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-[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
2-(2,3-Dimethylanilino)-5-fluoro-1-[(4-fluorophenyl)methyl]pyrimidin-4-one
CID 134290243
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291744) is 2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is BMNCSJIULJQINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O/c1-9-11(19)3-2-4-15(9)24-18-25-17(27)14(22)8-26(18)7-10-5-12(20)16(23)13(21)6-10/h2-6,8H,7H2,1H3,(H,24,25,27).
What are the key properties of 2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 397.76 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).