3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde

C9H11ClN2O3 — CID 12677983

IUPAC3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
SMILESCCCCn1c(=O)[nH]c(Cl)c(C=O)c1=O
InChIInChI=1S/C9H11ClN2O3/c1-2-3-4-12-8(14)6(5-13)7(10)11-9(12)15/h5H,2-4H2,1H3,(H,11,15)
InChIKeyQGAZNHALOXGGPP-UHFFFAOYSA-N
MW230.65 g/mol
LogP0.80
Rot. Bonds4

About 3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde

3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde (PubChem CID 12677983) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
PubChem CID12677983
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
SMILESCCCCn1c(=O)[nH]c(Cl)c(C=O)c1=O
InChIInChI=1S/C9H11ClN2O3/c1-2-3-4-12-8(14)6(5-13)7(10)11-9(12)15/h5H,2-4H2,1H3,(H,11,15)
InChIKeyQGAZNHALOXGGPP-UHFFFAOYSA-N
XLogP0.80
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 50.80
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-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde (CID 12677983) is 3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde is CCCCn1c(=O)[nH]c(Cl)c(C=O)c1=O.
What is the InChIKey of 3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
The InChIKey is QGAZNHALOXGGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-2-3-4-12-8(14)6(5-13)7(10)11-9(12)15/h5H,2-4H2,1H3,(H,11,15).
What are the key properties of 3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde has a molecular weight of 230.65 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-chloro-2,4-dioxo-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 12677983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).