5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine

C12H17ClN2O — CID 62770154

IUPAC5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine
SMILESCc1nc(CC2CCCO2)ncc1C(C)Cl
InChIInChI=1S/C12H17ClN2O/c1-8(13)11-7-14-12(15-9(11)2)6-10-4-3-5-16-10/h7-8,10H,3-6H2,1-2H3
InChIKeyQNDJWRNKQHVDHB-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.81
Rot. Bonds3

About 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine

5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine (PubChem CID 62770154) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine.

Molecular Properties

Compound Name5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine
PubChem CID62770154
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine
SMILESCc1nc(CC2CCCO2)ncc1C(C)Cl
InChIInChI=1S/C12H17ClN2O/c1-8(13)11-7-14-12(15-9(11)2)6-10-4-3-5-16-10/h7-8,10H,3-6H2,1-2H3
InChIKeyQNDJWRNKQHVDHB-UHFFFAOYSA-N
XLogP2.81
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine?
The IUPAC name of 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine (CID 62770154) is 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine.
What is the SMILES notation for 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine?
The canonical SMILES for 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine is Cc1nc(CC2CCCO2)ncc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine?
The InChIKey is QNDJWRNKQHVDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8(13)11-7-14-12(15-9(11)2)6-10-4-3-5-16-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine?
5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine has a molecular weight of 240.73 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-4-methyl-2-(oxolan-2-ylmethyl)pyrimidine is sourced from PubChem (CID 62770154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).