2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile

C20H15N5O2 — CID 135990735

IUPAC2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1
InChIInChI=1S/C20H15N5O2/c21-10-13-4-1-2-6-15(13)20(27)25-9-7-16-17(12-25)23-18(24-19(16)26)14-5-3-8-22-11-14/h1-6,8,11H,7,9,12H2,(H,23,24,26)
InChIKeyZYHDAEGTXANEIC-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.90
Rot. Bonds2

About 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile

2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile (PubChem CID 135990735) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
PubChem CID135990735
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1
InChIInChI=1S/C20H15N5O2/c21-10-13-4-1-2-6-15(13)20(27)25-9-7-16-17(12-25)23-18(24-19(16)26)14-5-3-8-22-11-14/h1-6,8,11H,7,9,12H2,(H,23,24,26)
InChIKeyZYHDAEGTXANEIC-UHFFFAOYSA-N
XLogP1.90
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile?
The IUPAC name of 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile (CID 135990735) is 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile.
What is the SMILES notation for 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile?
The canonical SMILES for 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile is N#Cc1ccccc1C(=O)N1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1.
What is the InChIKey of 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile?
The InChIKey is ZYHDAEGTXANEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2/c21-10-13-4-1-2-6-15(13)20(27)25-9-7-16-17(12-25)23-18(24-19(16)26)14-5-3-8-22-11-14/h1-6,8,11H,7,9,12H2,(H,23,24,26).
What are the key properties of 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile?
2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile has a molecular weight of 357.37 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile is sourced from PubChem (CID 135990735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).