2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

C14H13F3N4O2S — CID 137162876

IUPAC2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(N)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O2S/c1-7(8-2-4-9(5-3-8)24-14(15,16)17)19-12(23)10-6-11(22)21-13(18)20-10/h2-7H,1H3,(H,19,23)(H3,18,20,21,22)/t7-/m1/s1
InChIKeyCRTNMMBCSUSZGV-SSDOTTSWSA-N
MW358.35 g/mol
LogP2.45
Rot. Bonds4

About 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (PubChem CID 137162876) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
PubChem CID137162876
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Name2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(N)n1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O2S/c1-7(8-2-4-9(5-3-8)24-14(15,16)17)19-12(23)10-6-11(22)21-13(18)20-10/h2-7H,1H3,(H,19,23)(H3,18,20,21,22)/t7-/m1/s1
InChIKeyCRTNMMBCSUSZGV-SSDOTTSWSA-N
XLogP2.45
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 144874281
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982898
5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 141127456
2-methyl-6-oxo-N-[(1R)-1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 140765789
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69053685
6-oxo-2-piperidin-1-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137302142
N-[(R)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136983074
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
2-cyclopropyl-6-oxo-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]-1H-pyrimidine-4-carboxamide
CID 136982709
N-[cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126254

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (CID 137162876) is 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1cc(=O)[nH]c(N)n1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is CRTNMMBCSUSZGV-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c1-7(8-2-4-9(5-3-8)24-14(15,16)17)19-12(23)10-6-11(22)21-13(18)20-10/h2-7H,1H3,(H,19,23)(H3,18,20,21,22)/t7-/m1/s1.
What are the key properties of 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137162876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).