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

C16H13ClN4O3 — CID 2815156

IUPAC7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13ClN4O3/c1-20-14(22)12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3
InChIKeyOSADPDJTUZROBY-UHFFFAOYSA-N
MW344.76 g/mol
LogP0.96
Rot. Bonds1

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

7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 2815156) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID2815156
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13ClN4O3/c1-20-14(22)12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3
InChIKeyOSADPDJTUZROBY-UHFFFAOYSA-N
XLogP0.96
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-amino-5-(3-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydro-5H-pyrano[2,3-d] pyrimidine-6-carbonitrile
CID 2828696
7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4162643
7-amino-5-(4-chlorophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 6494204
7-Amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 23766450
7-amino-5-(3-chloro-4-fluorophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134132343
7-amino-5-(3-chlorophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134143523
7-Amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 616306
7-Amino-5-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 616308
7-Amino-5-(4-chlorophenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1h-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4300777
5-(4-Chlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 11209246
7-Amino-5-(2-chloro-phenyl)-1,3-dimethyl-2,4-dioxo-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-c arbonitrile
CID 16745853
7-amino-5-(2-chlorophenyl)-2,4-dihydroxy-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 612006

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 2815156) is 7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is OSADPDJTUZROBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-20-14(22)12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3.
What are the key properties of 7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 344.76 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 2815156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).