2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

C20H17F3N4O2 — CID 152790739

IUPAC2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESC[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O2/c1-12(14-5-3-13(4-6-14)11-20(21,22)23)9-16(28)15-10-17(29)27-19(26-15)18-24-7-2-8-25-18/h2-8,10,12H,9,11H2,1H3,(H,26,27,29)/t12-/m0/s1
InChIKeySHJUTKBMRWIZOS-LBPRGKRZSA-N
MW402.38 g/mol
LogP3.71
Rot. Bonds6

About 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one

2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (PubChem CID 152790739) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
PubChem CID152790739
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
SMILESC[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O2/c1-12(14-5-3-13(4-6-14)11-20(21,22)23)9-16(28)15-10-17(29)27-19(26-15)18-24-7-2-8-25-18/h2-8,10,12H,9,11H2,1H3,(H,26,27,29)/t12-/m0/s1
InChIKeySHJUTKBMRWIZOS-LBPRGKRZSA-N
XLogP3.71
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 157443156
4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 149228576
4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 149210702
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982966
ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate
CID 147304198
[4-[(1R)-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]phenyl] hypofluorite
CID 136983135
6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136983137
N-[(1R)-1-(4-methoxyphenyl)ethyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982620
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982704
N-[(1R)-1-(4-cyclopropylphenyl)ethyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982694
N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982898

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one (CID 152790739) is 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is C[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
The InChIKey is SHJUTKBMRWIZOS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12(14-5-3-13(4-6-14)11-20(21,22)23)9-16(28)15-10-17(29)27-19(26-15)18-24-7-2-8-25-18/h2-8,10,12H,9,11H2,1H3,(H,26,27,29)/t12-/m0/s1.
What are the key properties of 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one?
2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one has a molecular weight of 402.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 152790739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).