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

C17H16N4O3 — CID 4162643

IUPAC7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H16N4O3/c1-9-4-6-10(7-5-9)12-11(8-18)14(19)24-16-13(12)15(22)20(2)17(23)21(16)3/h4-7,12H,19H2,1-3H3
InChIKeyHFECWUMFWFXCQY-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.61
Rot. Bonds1

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

7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 4162643) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID4162643
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H16N4O3/c1-9-4-6-10(7-5-9)12-11(8-18)14(19)24-16-13(12)15(22)20(2)17(23)21(16)3/h4-7,12H,19H2,1-3H3
InChIKeyHFECWUMFWFXCQY-UHFFFAOYSA-N
XLogP0.61
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
6-amino-5-[(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)(phenyl)methyl]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione
CID 4670608
7-Amino-5-(3-fluorophenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134143335
7-amino-5-(4-fluorophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134145910
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-2,4-dioxo-5-phenyl-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134153755
7-amino-5-(3-fluorophenyl)-2,4-dihydroxy-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2838846
7-amino-5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2815156
7-amino-2,4-dioxo-5-phenyl-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2837625
7-amino-5-(4-fluorophenyl)-2,4-dihydroxy-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3112862
7-amino-2,4-dioxo-5-[4-(propan-2-yl)phenyl]-1,3,4,5-tetrahydro-2H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3601849

Frequently Asked Questions

What is the IUPAC name of 7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 4162643) is 7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is HFECWUMFWFXCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-9-4-6-10(7-5-9)12-11(8-18)14(19)24-16-13(12)15(22)20(2)17(23)21(16)3/h4-7,12H,19H2,1-3H3.
What are the key properties of 7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 324.34 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 4162643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).