1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde

C11H20N2O — CID 123577210

IUPAC1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde
SMILESCCCCN1CC(C)(C)CN=C1C=O
InChIInChI=1S/C11H20N2O/c1-4-5-6-13-9-11(2,3)8-12-10(13)7-14/h7H,4-6,8-9H2,1-3H3
InChIKeyMWUMQMSXPKXGDE-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.73
Rot. Bonds4

About 1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde

1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde (PubChem CID 123577210) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde
PubChem CID123577210
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde
SMILESCCCCN1CC(C)(C)CN=C1C=O
InChIInChI=1S/C11H20N2O/c1-4-5-6-13-9-11(2,3)8-12-10(13)7-14/h7H,4-6,8-9H2,1-3H3
InChIKeyMWUMQMSXPKXGDE-UHFFFAOYSA-N
XLogP1.73
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde?
The IUPAC name of 1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde (CID 123577210) is 1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde.
What is the SMILES notation for 1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde?
The canonical SMILES for 1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde is CCCCN1CC(C)(C)CN=C1C=O.
What is the InChIKey of 1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde?
The InChIKey is MWUMQMSXPKXGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-5-6-13-9-11(2,3)8-12-10(13)7-14/h7H,4-6,8-9H2,1-3H3.
What are the key properties of 1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde?
1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde has a molecular weight of 196.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde is sourced from PubChem (CID 123577210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).