1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C21H18ClF3N4O2 — CID 134290323

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C(=O)NCC(F)(F)F)cn1Cc1ccccc1
InChIInChI=1S/C21H18ClF3N4O2/c1-13-16(22)8-5-9-17(13)27-20-28-19(31)15(18(30)26-12-21(23,24)25)11-29(20)10-14-6-3-2-4-7-14/h2-9,11H,10,12H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyHFQYXMNCHXBZJG-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.29
Rot. Bonds6

About 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 134290323) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID134290323
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C(=O)NCC(F)(F)F)cn1Cc1ccccc1
InChIInChI=1S/C21H18ClF3N4O2/c1-13-16(22)8-5-9-17(13)27-20-28-19(31)15(18(30)26-12-21(23,24)25)11-29(20)10-14-6-3-2-4-7-14/h2-9,11H,10,12H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyHFQYXMNCHXBZJG-UHFFFAOYSA-N
XLogP4.29
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
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
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290362
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290440
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one
CID 134290508
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-one
CID 134290519

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 134290323) is 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is Cc1c(Cl)cccc1Nc1nc(=O)c(C(=O)NCC(F)(F)F)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is HFQYXMNCHXBZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-13-16(22)8-5-9-17(13)27-20-28-19(31)15(18(30)26-12-21(23,24)25)11-29(20)10-14-6-3-2-4-7-14/h2-9,11H,10,12H2,1H3,(H,26,30)(H,27,28,31).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxo-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 134290323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).