4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde

C13H19ClN2O3 — CID 82070697

IUPAC4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCC(C)Cn1c(Cl)c(C=O)c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C13H19ClN2O3/c1-8(2)5-15-11(14)10(7-17)12(18)16(13(15)19)6-9(3)4/h7-9H,5-6H2,1-4H3
InChIKeyHTDCBGWAFHQLKI-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.79
Rot. Bonds5

About 4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde

4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde (PubChem CID 82070697) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
PubChem CID82070697
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
SMILESCC(C)Cn1c(Cl)c(C=O)c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C13H19ClN2O3/c1-8(2)5-15-11(14)10(7-17)12(18)16(13(15)19)6-9(3)4/h7-9H,5-6H2,1-4H3
InChIKeyHTDCBGWAFHQLKI-UHFFFAOYSA-N
XLogP1.79
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.79
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-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde (CID 82070697) is 4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde is CC(C)Cn1c(Cl)c(C=O)c(=O)n(CC(C)C)c1=O.
What is the InChIKey of 4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
The InChIKey is HTDCBGWAFHQLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-8(2)5-15-11(14)10(7-17)12(18)16(13(15)19)6-9(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde?
4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde has a molecular weight of 286.76 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 82070697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).