N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide

C16H16ClF3N4O3 — CID 137146211

IUPACN-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H16ClF3N4O3/c1-8(9-4-5-12(10(17)6-9)27-16(18,19)20)21-14(26)11-7-13(25)23-15(22-11)24(2)3/h4-8H,1-3H3,(H,21,26)(H,22,23,25)/t8-/m1/s1
InChIKeyINKBCZLTBJJWQI-MRVPVSSYSA-N
MW404.78 g/mol
LogP2.88
Rot. Bonds5

About N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide

N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137146211) has the molecular formula C16H16ClF3N4O3 and a molecular weight of 404.78 g/mol. Its IUPAC name is N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137146211
Molecular FormulaC16H16ClF3N4O3
Molecular Weight404.78 g/mol
Exact Mass404.09
IUPAC NameN-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H16ClF3N4O3/c1-8(9-4-5-12(10(17)6-9)27-16(18,19)20)21-14(26)11-7-13(25)23-15(22-11)24(2)3/h4-8H,1-3H3,(H,21,26)(H,22,23,25)/t8-/m1/s1
InChIKeyINKBCZLTBJJWQI-MRVPVSSYSA-N
XLogP2.88
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137162874
2-(dimethylamino)-N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxy-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302195
2-(dimethylamino)-4-[1-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethenyl]-1H-pyrimidin-6-one
CID 145190612
N-[1-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302110
N-[(1R)-1-[4-(difluoromethoxy)-3-fluorophenyl]-2-methylpropyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137162908
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045768
2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 162543213
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
2-(dimethylamino)-N-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137162810
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302129
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982662

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide (CID 137146211) is N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is INKBCZLTBJJWQI-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O3/c1-8(9-4-5-12(10(17)6-9)27-16(18,19)20)21-14(26)11-7-13(25)23-15(22-11)24(2)3/h4-8H,1-3H3,(H,21,26)(H,22,23,25)/t8-/m1/s1.
What are the key properties of N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 404.78 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-2-(dimethylamino)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137146211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).