4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde

C9H11ClN2O3 — CID 12677979

IUPAC4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCn1c(Cl)c(C=O)c(=O)n(CC)c1=O
InChIInChI=1S/C9H11ClN2O3/c1-3-11-7(10)6(5-13)8(14)12(4-2)9(11)15/h5H,3-4H2,1-2H3
InChIKeySZSKYDMKPJUUGG-UHFFFAOYSA-N
MW230.65 g/mol
LogP0.52
Rot. Bonds3

About 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde

4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde (PubChem CID 12677979) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde
PubChem CID12677979
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCn1c(Cl)c(C=O)c(=O)n(CC)c1=O
InChIInChI=1S/C9H11ClN2O3/c1-3-11-7(10)6(5-13)8(14)12(4-2)9(11)15/h5H,3-4H2,1-2H3
InChIKeySZSKYDMKPJUUGG-UHFFFAOYSA-N
XLogP0.52
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde (CID 12677979) is 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde is CCn1c(Cl)c(C=O)c(=O)n(CC)c1=O.
What is the InChIKey of 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde?
The InChIKey is SZSKYDMKPJUUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-3-11-7(10)6(5-13)8(14)12(4-2)9(11)15/h5H,3-4H2,1-2H3.
What are the key properties of 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde?
4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde has a molecular weight of 230.65 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-diethyl-2,6-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 12677979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).