2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid

C25H20F3N3O4 — CID 59684871

IUPAC2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
SMILESCC1=C(C(=O)C2CC2)C(c2ccc(C#N)cc2)N(CC(=O)O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3N3O4/c1-14-21(23(34)17-9-10-17)22(16-7-5-15(12-29)6-8-16)30(13-20(32)33)24(35)31(14)19-4-2-3-18(11-19)25(26,27)28/h2-8,11,17,22H,9-10,13H2,1H3,(H,32,33)
InChIKeyUPLRBJXWXOOWOV-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.90
Rot. Bonds6

About 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid

2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid (PubChem CID 59684871) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
PubChem CID59684871
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
SMILESCC1=C(C(=O)C2CC2)C(c2ccc(C#N)cc2)N(CC(=O)O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3N3O4/c1-14-21(23(34)17-9-10-17)22(16-7-5-15(12-29)6-8-16)30(13-20(32)33)24(35)31(14)19-4-2-3-18(11-19)25(26,27)28/h2-8,11,17,22H,9-10,13H2,1H3,(H,32,33)
InChIKeyUPLRBJXWXOOWOV-UHFFFAOYSA-N
XLogP4.90
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile
CID 59684828
2-[(4R)-5-cyano-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 68659775
(4S)-4-(4-cyanophenyl)-3-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 68660058
2-[5-[3-[3-[[(4R)-3-(carboxymethyl)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid
CID 143374189
(4R)-4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 59145668
4-[5-(cyclopropanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684850
2-[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]-N-(4-cyanophenyl)sulfonylacetamide
CID 59411265
4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid
CID 11421256
4-[(6R)-5-(cyclobutanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59145671
3-[[4-[(E)-2-carboxyethenyl]phenyl]methyl]-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 59411350
ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 11665296
prop-2-enyl 4-(4-cyanophenyl)-3-[2-(hydroxyamino)-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 59411300

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid (CID 59684871) is 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid is CC1=C(C(=O)C2CC2)C(c2ccc(C#N)cc2)N(CC(=O)O)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid?
The InChIKey is UPLRBJXWXOOWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-14-21(23(34)17-9-10-17)22(16-7-5-15(12-29)6-8-16)30(13-20(32)33)24(35)31(14)19-4-2-3-18(11-19)25(26,27)28/h2-8,11,17,22H,9-10,13H2,1H3,(H,32,33).
What are the key properties of 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid?
2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid has a molecular weight of 483.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-5-(cyclopropanecarbonyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 59684871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).