7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane

C20H21ClN4O5 — CID 16745853

IUPAC7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane
SMILESC1COCCO1.Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C16H13ClN4O3.C4H8O2/c1-20-14(22)12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)24-15(12)21(2)16(20)23;1-2-6-4-3-5-1/h3-6,11H,19H2,1-2H3;1-4H2
InChIKeyQWPRKAZNYBAOAN-UHFFFAOYSA-N
MW432.86 g/mol
LogP0.99
Rot. Bonds1

About 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane

7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane (PubChem CID 16745853) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane.

Molecular Properties

Compound Name7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane
PubChem CID16745853
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane
SMILESC1COCCO1.Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C16H13ClN4O3.C4H8O2/c1-20-14(22)12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)24-15(12)21(2)16(20)23;1-2-6-4-3-5-1/h3-6,11H,19H2,1-2H3;1-4H2
InChIKeyQWPRKAZNYBAOAN-UHFFFAOYSA-N
XLogP0.99
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane 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-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane?
The IUPAC name of 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane (CID 16745853) is 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane.
What is the SMILES notation for 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane?
The canonical SMILES for 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane is C1COCCO1.Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane?
The InChIKey is QWPRKAZNYBAOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3.C4H8O2/c1-20-14(22)12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)24-15(12)21(2)16(20)23;1-2-6-4-3-5-1/h3-6,11H,19H2,1-2H3;1-4H2.
What are the key properties of 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane?
7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane has a molecular weight of 432.86 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile;1,4-dioxane is sourced from PubChem (CID 16745853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).