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

C17H16N4O4 — CID 5146698

IUPAC7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H16N4O4/c1-20-15(22)13-12(9-4-6-10(24-3)7-5-9)11(8-18)14(19)25-16(13)21(2)17(20)23/h4-7,12H,19H2,1-3H3
InChIKeyLJOPSLXWQTXVQL-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.31
Rot. Bonds2

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

7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 5146698) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID5146698
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H16N4O4/c1-20-15(22)13-12(9-4-6-10(24-3)7-5-9)11(8-18)14(19)25-16(13)21(2)17(20)23/h4-7,12H,19H2,1-3H3
InChIKeyLJOPSLXWQTXVQL-UHFFFAOYSA-N
XLogP0.31
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 5146698) is 7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is LJOPSLXWQTXVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-20-15(22)13-12(9-4-6-10(24-3)7-5-9)11(8-18)14(19)25-16(13)21(2)17(20)23/h4-7,12H,19H2,1-3H3.
What are the key properties of 7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 340.34 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 5146698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).