5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

C15H12N4O4 — CID 46196754

IUPAC5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(C2c3c([nH]c(=O)[nH]c3=O)NC(=O)C2C#N)cc1
InChIInChI=1S/C15H12N4O4/c1-23-8-4-2-7(3-5-8)10-9(6-16)13(20)17-12-11(10)14(21)19-15(22)18-12/h2-5,9-10H,1H3,(H3,17,18,19,20,21,22)
InChIKeyMHHSXSPHOLCOQI-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.30
Rot. Bonds2

About 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 46196754) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID46196754
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1ccc(C2c3c([nH]c(=O)[nH]c3=O)NC(=O)C2C#N)cc1
InChIInChI=1S/C15H12N4O4/c1-23-8-4-2-7(3-5-8)10-9(6-16)13(20)17-12-11(10)14(21)19-15(22)18-12/h2-5,9-10H,1H3,(H3,17,18,19,20,21,22)
InChIKeyMHHSXSPHOLCOQI-UHFFFAOYSA-N
XLogP0.30
TPSA127.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 46196754) is 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is COc1ccc(C2c3c([nH]c(=O)[nH]c3=O)NC(=O)C2C#N)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is MHHSXSPHOLCOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-23-8-4-2-7(3-5-8)10-9(6-16)13(20)17-12-11(10)14(21)19-15(22)18-12/h2-5,9-10H,1H3,(H3,17,18,19,20,21,22).
What are the key properties of 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 312.29 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 46196754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).