2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile

C19H17N3O — CID 135156152

IUPAC2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc3ccccn3c(=O)c2C#N)cc1
InChIInChI=1S/C19H17N3O/c1-19(2,3)14-9-7-13(8-10-14)17-15(12-20)18(23)22-11-5-4-6-16(22)21-17/h4-11H,1-3H3
InChIKeySYTZYRGBEZFMNF-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.53
Rot. Bonds1

About 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile

2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile (PubChem CID 135156152) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
PubChem CID135156152
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc3ccccn3c(=O)c2C#N)cc1
InChIInChI=1S/C19H17N3O/c1-19(2,3)14-9-7-13(8-10-14)17-15(12-20)18(23)22-11-5-4-6-16(22)21-17/h4-11H,1-3H3
InChIKeySYTZYRGBEZFMNF-UHFFFAOYSA-N
XLogP3.53
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-tert-butylpyrimidin-5-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
CID 135181920
2-(4-tert-butylphenyl)-3-methylimidazo[1,2-a]pyridine
CID 66561784
2-(4-tert-butylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 63618253
4-(3-methylimidazo[1,2-a]pyridin-2-yl)benzonitrile
CID 852496
2-[2-(4-tert-butylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide
CID 39127805
4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile
CID 66676027
2-[4-(trifluoromethyl)phenyl]-3-[[2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]imidazo[1,2-a]pyridine
CID 132518642
1-(4-tert-butylphenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 69219892
2-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methylidene]propanedinitrile
CID 5111894
[4-[3-(benzylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-tert-butylbenzoate
CID 42743708
2-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile
CID 39133881
3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 141326779

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile (CID 135156152) is 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile is CC(C)(C)c1ccc(-c2nc3ccccn3c(=O)c2C#N)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
The InChIKey is SYTZYRGBEZFMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-19(2,3)14-9-7-13(8-10-14)17-15(12-20)18(23)22-11-5-4-6-16(22)21-17/h4-11H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile has a molecular weight of 303.37 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 135156152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).