2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide

C22H18F3N3O2 — CID 136982840

IUPAC2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C(F)(F)F)cc1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)16-10-8-14(9-11-16)19(13-4-2-1-3-5-13)28-21(30)17-12-18(29)27-20(26-17)15-6-7-15/h1-5,8-12,15,19H,6-7H2,(H,28,30)(H,26,27,29)
InChIKeyUAGXUHMSACDUCW-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.19
Rot. Bonds5

About 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide

2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136982840) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide
PubChem CID136982840
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(C(F)(F)F)cc1)c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)16-10-8-14(9-11-16)19(13-4-2-1-3-5-13)28-21(30)17-12-18(29)27-20(26-17)15-6-7-15/h1-5,8-12,15,19H,6-7H2,(H,28,30)(H,26,27,29)
InChIKeyUAGXUHMSACDUCW-UHFFFAOYSA-N
XLogP4.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-6-oxo-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982685
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982737
2-cyclopropyl-6-oxo-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]-1H-pyrimidine-4-carboxamide
CID 136982709
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 137126133
2-cyclopropyl-N-[2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982838
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
2-cyclopropyl-N-[(1R)-1-[4-(difluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 162615981
N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]benzamide
CID 136858703
2-cyclopropyl-N-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide;1,1-dimethylcyclopropane
CID 144874221
N-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126158
2-cyclopropyl-4-[4-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103240890
2-cyclopropyl-N-(2,3-dihydro-1-benzofuran-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 167945533

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide (CID 136982840) is 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide is O=C(NC(c1ccccc1)c1ccc(C(F)(F)F)cc1)c1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is UAGXUHMSACDUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c23-22(24,25)16-10-8-14(9-11-16)19(13-4-2-1-3-5-13)28-21(30)17-12-18(29)27-20(26-17)15-6-7-15/h1-5,8-12,15,19H,6-7H2,(H,28,30)(H,26,27,29).
What are the key properties of 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide?
2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-oxo-N-[phenyl-[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).