2-chloro-4-ethyl-1,4-dihydropyrimidine

C6H9ClN2 — CID 137444904

IUPAC2-chloro-4-ethyl-1,4-dihydropyrimidine
SMILESCCC1C=CNC(Cl)=N1
InChIInChI=1S/C6H9ClN2/c1-2-5-3-4-8-6(7)9-5/h3-5H,2H2,1H3,(H,8,9)
InChIKeySDEBMEFPNQFPPM-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.48
Rot. Bonds1

About 2-chloro-4-ethyl-1,4-dihydropyrimidine

2-chloro-4-ethyl-1,4-dihydropyrimidine (PubChem CID 137444904) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 2-chloro-4-ethyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-chloro-4-ethyl-1,4-dihydropyrimidine
PubChem CID137444904
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name2-chloro-4-ethyl-1,4-dihydropyrimidine
SMILESCCC1C=CNC(Cl)=N1
InChIInChI=1S/C6H9ClN2/c1-2-5-3-4-8-6(7)9-5/h3-5H,2H2,1H3,(H,8,9)
InChIKeySDEBMEFPNQFPPM-UHFFFAOYSA-N
XLogP1.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethyl-1,4-dihydropyrimidine?
The IUPAC name of 2-chloro-4-ethyl-1,4-dihydropyrimidine (CID 137444904) is 2-chloro-4-ethyl-1,4-dihydropyrimidine.
What is the SMILES notation for 2-chloro-4-ethyl-1,4-dihydropyrimidine?
The canonical SMILES for 2-chloro-4-ethyl-1,4-dihydropyrimidine is CCC1C=CNC(Cl)=N1.
What is the InChIKey of 2-chloro-4-ethyl-1,4-dihydropyrimidine?
The InChIKey is SDEBMEFPNQFPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-2-5-3-4-8-6(7)9-5/h3-5H,2H2,1H3,(H,8,9).
What are the key properties of 2-chloro-4-ethyl-1,4-dihydropyrimidine?
2-chloro-4-ethyl-1,4-dihydropyrimidine has a molecular weight of 144.60 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethyl-1,4-dihydropyrimidine is sourced from PubChem (CID 137444904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).