2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile

C20H13N5O3 — CID 54021807

IUPAC2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1c(=O)n(Cc2cc(=O)cc[nH]2)c(=O)c2cccnc21
InChIInChI=1S/C20H13N5O3/c21-11-13-4-1-2-6-17(13)25-18-16(5-3-8-23-18)19(27)24(20(25)28)12-14-10-15(26)7-9-22-14/h1-10H,12H2,(H,22,26)
InChIKeyKZLJCUKRKSEVKL-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.16
Rot. Bonds3

About 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile

2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile (PubChem CID 54021807) has the molecular formula C20H13N5O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile
PubChem CID54021807
Molecular FormulaC20H13N5O3
Molecular Weight371.36 g/mol
Exact Mass371.10
IUPAC Name2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1-n1c(=O)n(Cc2cc(=O)cc[nH]2)c(=O)c2cccnc21
InChIInChI=1S/C20H13N5O3/c21-11-13-4-1-2-6-17(13)25-18-16(5-3-8-23-18)19(27)24(20(25)28)12-14-10-15(26)7-9-22-14/h1-10H,12H2,(H,22,26)
InChIKeyKZLJCUKRKSEVKL-UHFFFAOYSA-N
XLogP1.16
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile (CID 54021807) is 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile is N#Cc1ccccc1-n1c(=O)n(Cc2cc(=O)cc[nH]2)c(=O)c2cccnc21.
What is the InChIKey of 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile?
The InChIKey is KZLJCUKRKSEVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O3/c21-11-13-4-1-2-6-17(13)25-18-16(5-3-8-23-18)19(27)24(20(25)28)12-14-10-15(26)7-9-22-14/h1-10H,12H2,(H,22,26).
What are the key properties of 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile?
2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile has a molecular weight of 371.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-[(4-oxo-1H-pyridin-2-yl)methyl]pyrido[2,3-d]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 54021807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).