4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one

C19H14ClF3N4O2 — CID 149228576

IUPAC4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESCC(CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H14ClF3N4O2/c1-10(12-4-3-11(8-13(12)20)19(21,22)23)7-15(28)14-9-16(29)27-18(26-14)17-24-5-2-6-25-17/h2-6,8-10H,7H2,1H3,(H,26,27,29)
InChIKeyXJVWODJXEFMKMC-UHFFFAOYSA-N
MW422.79 g/mol
LogP4.28
Rot. Bonds5

About 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one

4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (PubChem CID 149228576) has the molecular formula C19H14ClF3N4O2 and a molecular weight of 422.79 g/mol. Its IUPAC name is 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
PubChem CID149228576
Molecular FormulaC19H14ClF3N4O2
Molecular Weight422.79 g/mol
Exact Mass422.08
IUPAC Name4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESCC(CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H14ClF3N4O2/c1-10(12-4-3-11(8-13(12)20)19(21,22)23)7-15(28)14-9-16(29)27-18(26-14)17-24-5-2-6-25-17/h2-6,8-10H,7H2,1H3,(H,26,27,29)
InChIKeyXJVWODJXEFMKMC-UHFFFAOYSA-N
XLogP4.28
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 152790739
4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 157443156
4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 147363322
6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1H-pyrimidine-4-carboxamide
CID 144874363
4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 159008672
N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982899
2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 148625752
6-oxo-2-pyrimidin-2-yl-N-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
CID 137126229
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982704
6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 140765787
2-(3,3-difluoropyrrolidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 158099135

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (CID 149228576) is 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is CC(CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The InChIKey is XJVWODJXEFMKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2/c1-10(12-4-3-11(8-13(12)20)19(21,22)23)7-15(28)14-9-16(29)27-18(26-14)17-24-5-2-6-25-17/h2-6,8-10H,7H2,1H3,(H,26,27,29).
What are the key properties of 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one has a molecular weight of 422.79 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 149228576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).