4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile

C18H15N3O4 — CID 58317214

IUPAC4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile
SMILESCCCCc1c(-c2ccc(C#N)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C18H15N3O4/c1-2-3-4-12-13(11-7-5-10(9-19)6-8-11)17(23)25-16-14(12)15(22)20-18(24)21-16/h5-8H,2-4H2,1H3,(H2,20,21,22,24)
InChIKeyDNMWYZWFPSALDJ-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.05
Rot. Bonds4

About 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile

4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile (PubChem CID 58317214) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile
PubChem CID58317214
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile
SMILESCCCCc1c(-c2ccc(C#N)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C18H15N3O4/c1-2-3-4-12-13(11-7-5-10(9-19)6-8-11)17(23)25-16-14(12)15(22)20-18(24)21-16/h5-8H,2-4H2,1H3,(H2,20,21,22,24)
InChIKeyDNMWYZWFPSALDJ-UHFFFAOYSA-N
XLogP2.05
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile?
The IUPAC name of 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile (CID 58317214) is 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile.
What is the SMILES notation for 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile?
The canonical SMILES for 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile is CCCCc1c(-c2ccc(C#N)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12.
What is the InChIKey of 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile?
The InChIKey is DNMWYZWFPSALDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-3-4-12-13(11-7-5-10(9-19)6-8-11)17(23)25-16-14(12)15(22)20-18(24)21-16/h5-8H,2-4H2,1H3,(H2,20,21,22,24).
What are the key properties of 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile?
4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile has a molecular weight of 337.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile is sourced from PubChem (CID 58317214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).