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

C13H19ClN2O3 — CID 11000672

IUPAC1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCCCn1c(Cl)c(C=O)c(=O)n(CCCC)c1=O
InChIInChI=1S/C13H19ClN2O3/c1-3-5-7-15-11(14)10(9-17)12(18)16(13(15)19)8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyHOPCTSDKPSNRPS-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.08
Rot. Bonds7

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

1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde (PubChem CID 11000672) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde
PubChem CID11000672
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCCCCn1c(Cl)c(C=O)c(=O)n(CCCC)c1=O
InChIInChI=1S/C13H19ClN2O3/c1-3-5-7-15-11(14)10(9-17)12(18)16(13(15)19)8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyHOPCTSDKPSNRPS-UHFFFAOYSA-N
XLogP2.08
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.08
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 1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde (CID 11000672) is 1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde is CCCCn1c(Cl)c(C=O)c(=O)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde?
The InChIKey is HOPCTSDKPSNRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-3-5-7-15-11(14)10(9-17)12(18)16(13(15)19)8-6-4-2/h9H,3-8H2,1-2H3.
What are the key properties of 1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde?
1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde has a molecular weight of 286.76 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-4-chloro-2,6-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 11000672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).