3-butyl-2,6-dioxopyrimidine-4-carbaldehyde

C9H12N2O3 — CID 11805636

IUPAC3-butyl-2,6-dioxopyrimidine-4-carbaldehyde
SMILESCCCCn1c(C=O)cc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-4-11-7(6-12)5-8(13)10-9(11)14/h5-6H,2-4H2,1H3,(H,10,13,14)
InChIKeyNASNDJYGRZVKDI-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.15
Rot. Bonds4

About 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde

3-butyl-2,6-dioxopyrimidine-4-carbaldehyde (PubChem CID 11805636) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name3-butyl-2,6-dioxopyrimidine-4-carbaldehyde
PubChem CID11805636
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-butyl-2,6-dioxopyrimidine-4-carbaldehyde
SMILESCCCCn1c(C=O)cc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-4-11-7(6-12)5-8(13)10-9(11)14/h5-6H,2-4H2,1H3,(H,10,13,14)
InChIKeyNASNDJYGRZVKDI-UHFFFAOYSA-N
XLogP0.15
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde?
The IUPAC name of 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde (CID 11805636) is 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde.
What is the SMILES notation for 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde?
The canonical SMILES for 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde is CCCCn1c(C=O)cc(=O)[nH]c1=O.
What is the InChIKey of 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde?
The InChIKey is NASNDJYGRZVKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-3-4-11-7(6-12)5-8(13)10-9(11)14/h5-6H,2-4H2,1H3,(H,10,13,14).
What are the key properties of 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde?
3-butyl-2,6-dioxopyrimidine-4-carbaldehyde has a molecular weight of 196.21 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,6-dioxopyrimidine-4-carbaldehyde is sourced from PubChem (CID 11805636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).