7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile

C17H13N5O4 — CID 20786963

IUPAC7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c(=O)c2c(-c3ccc4c(c3)OCO4)c(C#N)c(N)nc2n(C)c1=O
InChIInChI=1S/C17H13N5O4/c1-21-15-13(16(23)22(2)17(21)24)12(9(6-18)14(19)20-15)8-3-4-10-11(5-8)26-7-25-10/h3-5H,7H2,1-2H3,(H2,19,20)
InChIKeyOXLXLGDVUAQZOP-UHFFFAOYSA-N
MW351.32 g/mol
LogP0.48
Rot. Bonds1

About 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 20786963) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID20786963
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Name7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c(=O)c2c(-c3ccc4c(c3)OCO4)c(C#N)c(N)nc2n(C)c1=O
InChIInChI=1S/C17H13N5O4/c1-21-15-13(16(23)22(2)17(21)24)12(9(6-18)14(19)20-15)8-3-4-10-11(5-8)26-7-25-10/h3-5H,7H2,1-2H3,(H2,19,20)
InChIKeyOXLXLGDVUAQZOP-UHFFFAOYSA-N
XLogP0.48
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile 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 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 20786963) is 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile is Cn1c(=O)c2c(-c3ccc4c(c3)OCO4)c(C#N)c(N)nc2n(C)c1=O.
What is the InChIKey of 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is OXLXLGDVUAQZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-21-15-13(16(23)22(2)17(21)24)12(9(6-18)14(19)20-15)8-3-4-10-11(5-8)26-7-25-10/h3-5H,7H2,1-2H3,(H2,19,20).
What are the key properties of 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 351.32 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 20786963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).