1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde

C13H15N3O3 — CID 55243046

IUPAC1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde
SMILESCCCCn1c(=O)n(C)c(=O)c2cc(C=O)cnc21
InChIInChI=1S/C13H15N3O3/c1-3-4-5-16-11-10(6-9(8-17)7-14-11)12(18)15(2)13(16)19/h6-8H,3-5H2,1-2H3
InChIKeyJTLJYGNRJMGSQQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.71
Rot. Bonds4

About 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde

1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 55243046) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID55243046
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde
SMILESCCCCn1c(=O)n(C)c(=O)c2cc(C=O)cnc21
InChIInChI=1S/C13H15N3O3/c1-3-4-5-16-11-10(6-9(8-17)7-14-11)12(18)15(2)13(16)19/h6-8H,3-5H2,1-2H3
InChIKeyJTLJYGNRJMGSQQ-UHFFFAOYSA-N
XLogP0.71
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde (CID 55243046) is 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde is CCCCn1c(=O)n(C)c(=O)c2cc(C=O)cnc21.
What is the InChIKey of 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is JTLJYGNRJMGSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-4-5-16-11-10(6-9(8-17)7-14-11)12(18)15(2)13(16)19/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde?
1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 261.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 55243046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).