2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine

C14H15ClN2 — CID 55112679

IUPAC2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine
SMILESCc1nc(Cc2ccccc2)ncc1C(C)Cl
InChIInChI=1S/C14H15ClN2/c1-10(15)13-9-16-14(17-11(13)2)8-12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3
InChIKeyCQCSREVIGPVAGQ-UHFFFAOYSA-N
MW246.74 g/mol
LogP3.68
Rot. Bonds3

About 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine

2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine (PubChem CID 55112679) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine.

Molecular Properties

Compound Name2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine
PubChem CID55112679
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC Name2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine
SMILESCc1nc(Cc2ccccc2)ncc1C(C)Cl
InChIInChI=1S/C14H15ClN2/c1-10(15)13-9-16-14(17-11(13)2)8-12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3
InChIKeyCQCSREVIGPVAGQ-UHFFFAOYSA-N
XLogP3.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine?
The IUPAC name of 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine (CID 55112679) is 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine.
What is the SMILES notation for 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine?
The canonical SMILES for 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine is Cc1nc(Cc2ccccc2)ncc1C(C)Cl.
What is the InChIKey of 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine?
The InChIKey is CQCSREVIGPVAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-10(15)13-9-16-14(17-11(13)2)8-12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine?
2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine has a molecular weight of 246.74 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(1-chloroethyl)-4-methylpyrimidine is sourced from PubChem (CID 55112679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).