2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane

C10H20Cl2N2 — CID 145438719

IUPAC2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane
SMILESCC.CC.CCC1=CNC(Cl)=NC1Cl
InChIInChI=1S/C6H8Cl2N2.2C2H6/c1-2-4-3-9-6(8)10-5(4)7;2*1-2/h3,5H,2H2,1H3,(H,9,10);2*1-2H3
InChIKeyPOGUUUYKKXTSTK-UHFFFAOYSA-N
MW239.19 g/mol
LogP4.10
Rot. Bonds1

About 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane

2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane (PubChem CID 145438719) has the molecular formula C10H20Cl2N2 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane.

Molecular Properties

Compound Name2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane
PubChem CID145438719
Molecular FormulaC10H20Cl2N2
Molecular Weight239.19 g/mol
Exact Mass238.10
IUPAC Name2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane
SMILESCC.CC.CCC1=CNC(Cl)=NC1Cl
InChIInChI=1S/C6H8Cl2N2.2C2H6/c1-2-4-3-9-6(8)10-5(4)7;2*1-2/h3,5H,2H2,1H3,(H,9,10);2*1-2H3
InChIKeyPOGUUUYKKXTSTK-UHFFFAOYSA-N
XLogP4.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dichloro-5-methyl-1,4-dihydropyrimidine
CID 89256540
2,4-Dichloro-5-ethyl-1,4-dihydropyrimidine
CID 145438720

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane?
The IUPAC name of 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane (CID 145438719) is 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane.
What is the SMILES notation for 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane?
The canonical SMILES for 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane is CC.CC.CCC1=CNC(Cl)=NC1Cl.
What is the InChIKey of 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane?
The InChIKey is POGUUUYKKXTSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2N2.2C2H6/c1-2-4-3-9-6(8)10-5(4)7;2*1-2/h3,5H,2H2,1H3,(H,9,10);2*1-2H3.
What are the key properties of 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane?
2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane has a molecular weight of 239.19 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-ethyl-1,4-dihydropyrimidine;ethane is sourced from PubChem (CID 145438719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).