4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one

C21H19F3N4O3 — CID 157443156

IUPAC4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O3/c1-12(2)15(13-4-6-14(7-5-13)31-21(22,23)24)10-17(29)16-11-18(30)28-20(27-16)19-25-8-3-9-26-19/h3-9,11-12,15H,10H2,1-2H3,(H,27,28,30)/t15-/m1/s1
InChIKeyBRXJJRIPJHRXIY-OAHLLOKOSA-N
MW432.40 g/mol
LogP4.14
Rot. Bonds7

About 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one

4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (PubChem CID 157443156) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
PubChem CID157443156
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESCC(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O3/c1-12(2)15(13-4-6-14(7-5-13)31-21(22,23)24)10-17(29)16-11-18(30)28-20(27-16)19-25-8-3-9-26-19/h3-9,11-12,15H,10H2,1-2H3,(H,27,28,30)/t15-/m1/s1
InChIKeyBRXJJRIPJHRXIY-OAHLLOKOSA-N
XLogP4.14
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
6-oxo-2-pyrimidin-2-yl-N-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
CID 137126229
2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 152790739
[4-[(1R)-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]phenyl] hypofluorite
CID 136983135
N-[(1R)-1-(4-methoxyphenyl)ethyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982620
4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 149228576
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate
CID 146540751
N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982898
N-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 137126116
N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136983000

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (CID 157443156) is 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is CC(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The InChIKey is BRXJJRIPJHRXIY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-12(2)15(13-4-6-14(7-5-13)31-21(22,23)24)10-17(29)16-11-18(30)28-20(27-16)19-25-8-3-9-26-19/h3-9,11-12,15H,10H2,1-2H3,(H,27,28,30)/t15-/m1/s1.
What are the key properties of 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one has a molecular weight of 432.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 157443156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).