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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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).