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

C21H19F3N4O3 — CID 147363322

IUPAC4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESCOc1cc(C(F)(F)F)ccc1C(C)(C)CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1
InChIInChI=1S/C21H19F3N4O3/c1-20(2,13-6-5-12(21(22,23)24)9-16(13)31-3)11-15(29)14-10-17(30)28-19(27-14)18-25-7-4-8-26-18/h4-10H,11H2,1-3H3,(H,27,28,30)
InChIKeyDHRLVYLHNXBPQM-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.80
Rot. Bonds6

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

4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (PubChem CID 147363322) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
PubChem CID147363322
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
SMILESCOc1cc(C(F)(F)F)ccc1C(C)(C)CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1
InChIInChI=1S/C21H19F3N4O3/c1-20(2,13-6-5-12(21(22,23)24)9-16(13)31-3)11-15(29)14-10-17(30)28-19(27-14)18-25-7-4-8-26-18/h4-10H,11H2,1-3H3,(H,27,28,30)
InChIKeyDHRLVYLHNXBPQM-UHFFFAOYSA-N
XLogP3.80
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[2-chloro-4-(trifluoromethyl)phenyl]butanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 149228576
6-oxo-2-pyrimidin-2-yl-N-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-pyrimidine-4-carboxamide
CID 137126229
4-[(3R)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 157443156
4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 149210702
2-pyrimidin-2-yl-4-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 152790739
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
4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 159008672
6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1H-pyrimidine-4-carboxamide
CID 144874363
[5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium
CID 163862017
N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982898
N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982899

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one (CID 147363322) is 4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is COc1cc(C(F)(F)F)ccc1C(C)(C)CC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1.
What is the InChIKey of 4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
The InChIKey is DHRLVYLHNXBPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-20(2,13-6-5-12(21(22,23)24)9-16(13)31-3)11-15(29)14-10-17(30)28-19(27-14)18-25-7-4-8-26-18/h4-10H,11H2,1-3H3,(H,27,28,30).
What are the key properties of 4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one?
4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one has a molecular weight of 432.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 147363322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).