3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile

C17H12F3N3O — CID 5076972

IUPAC3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)N3C=CC=CC3=C2C#N)cc1
InChIInChI=1S/C17H12F3N3O/c1-11-5-7-12(8-6-11)16(17(18,19)20)13(10-21)14-4-2-3-9-23(14)15(24)22-16/h2-9H,1H3,(H,22,24)
InChIKeyMPXVDSIRBFTVQQ-UHFFFAOYSA-N
MW331.30 g/mol
LogP3.64
Rot. Bonds1

About 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile

3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 5076972) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile
PubChem CID5076972
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)N3C=CC=CC3=C2C#N)cc1
InChIInChI=1S/C17H12F3N3O/c1-11-5-7-12(8-6-11)16(17(18,19)20)13(10-21)14-4-2-3-9-23(14)15(24)22-16/h2-9H,1H3,(H,22,24)
InChIKeyMPXVDSIRBFTVQQ-UHFFFAOYSA-N
XLogP3.64
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-Benzyl-2-oxo-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidin-4-yl]acetonitrile
CID 137332227
2-[1-Benzyl-2-oxo-4-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidin-4-yl]acetonitrile
CID 137332229
1-oxo-3-phenyl-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile
CID 3581005
3-oxo-1-phenyl-1-(trifluoromethyl)-1H,2H,3H-pyrido[1,2-c]pyrimidine-4-carbonitrile
CID 4298743
1-(4-methylphenyl)-3-oxo-1-(trifluoromethyl)-1H,2H,3H-pyrido[1,2-c]pyrimidine-4-carbonitrile
CID 5019991
3-[(4-Cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
CID 51100894
5-cyano-N-ethyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide
CID 9924619
4-[2,5-bis(trifluoromethyl)phenyl]-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 10136900
5-cyano-N-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3-carboxamide
CID 10154984
1-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 89260700
6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 101848928
4-[2-fluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 141056490

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile (CID 5076972) is 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile is Cc1ccc(C2(C(F)(F)F)NC(=O)N3C=CC=CC3=C2C#N)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is MPXVDSIRBFTVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O/c1-11-5-7-12(8-6-11)16(17(18,19)20)13(10-21)14-4-2-3-9-23(14)15(24)22-16/h2-9H,1H3,(H,22,24).
What are the key properties of 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile?
3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 331.30 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-2H-pyrido[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 5076972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).