1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile

C12H12N4O3 — CID 12728284

IUPAC1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCCn1c(=O)[nH]c(=O)c2cc(C#N)c(=O)[nH]c21
InChIInChI=1S/C12H12N4O3/c1-2-3-4-16-9-8(11(18)15-12(16)19)5-7(6-13)10(17)14-9/h5H,2-4H2,1H3,(H,14,17)(H,15,18,19)
InChIKeyDRDUBTDWIYPEQL-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.05
Rot. Bonds3

About 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile

1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 12728284) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID12728284
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCCn1c(=O)[nH]c(=O)c2cc(C#N)c(=O)[nH]c21
InChIInChI=1S/C12H12N4O3/c1-2-3-4-16-9-8(11(18)15-12(16)19)5-7(6-13)10(17)14-9/h5H,2-4H2,1H3,(H,14,17)(H,15,18,19)
InChIKeyDRDUBTDWIYPEQL-UHFFFAOYSA-N
XLogP0.05
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-octyl-2,4-dioxopyrimidine-5-carbonitrile
CID 115565221
5-butyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 10330159
1-butyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-sulfonyl chloride
CID 54594602
6-bromo-1-pentylquinazoline-2,4-dione
CID 141462501
5-bromo-1-butyl-6-methylpyrimidine-2,4-dione
CID 13014883
1-butyl-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 58203491
6-amino-1-butyl-5-(but-3-yn-2-ylamino)pyrimidine-2,4-dione
CID 114382909
ethyl 4-(5-cyano-2,4-dioxopyrimidin-1-yl)butanoate
CID 113225179
3-butyl-6-nitro-1H-quinazoline-2,4-dione
CID 101422507
methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
CID 55578202
(2-cyanophenyl)methyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987784
1-butyl-6-(2,5-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82519838

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 12728284) is 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile is CCCCn1c(=O)[nH]c(=O)c2cc(C#N)c(=O)[nH]c21.
What is the InChIKey of 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is DRDUBTDWIYPEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-3-4-16-9-8(11(18)15-12(16)19)5-7(6-13)10(17)14-9/h5H,2-4H2,1H3,(H,14,17)(H,15,18,19).
What are the key properties of 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 260.25 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 12728284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).