5-chloro-4-(2-methyloctan-2-yl)pyrimidine

C13H21ClN2 — CID 146377494

IUPAC5-chloro-4-(2-methyloctan-2-yl)pyrimidine
SMILESCCCCCCC(C)(C)c1ncncc1Cl
InChIInChI=1S/C13H21ClN2/c1-4-5-6-7-8-13(2,3)12-11(14)9-15-10-16-12/h9-10H,4-8H2,1-3H3
InChIKeyPMYXGXFLRRBSKT-UHFFFAOYSA-N
MW240.78 g/mol
LogP4.38
Rot. Bonds6

About 5-chloro-4-(2-methyloctan-2-yl)pyrimidine

5-chloro-4-(2-methyloctan-2-yl)pyrimidine (PubChem CID 146377494) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 5-chloro-4-(2-methyloctan-2-yl)pyrimidine.

Molecular Properties

Compound Name5-chloro-4-(2-methyloctan-2-yl)pyrimidine
PubChem CID146377494
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name5-chloro-4-(2-methyloctan-2-yl)pyrimidine
SMILESCCCCCCC(C)(C)c1ncncc1Cl
InChIInChI=1S/C13H21ClN2/c1-4-5-6-7-8-13(2,3)12-11(14)9-15-10-16-12/h9-10H,4-8H2,1-3H3
InChIKeyPMYXGXFLRRBSKT-UHFFFAOYSA-N
XLogP4.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(2-methyloctan-2-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-methyloctan-2-yl)pyrimidine?
The IUPAC name of 5-chloro-4-(2-methyloctan-2-yl)pyrimidine (CID 146377494) is 5-chloro-4-(2-methyloctan-2-yl)pyrimidine.
What is the SMILES notation for 5-chloro-4-(2-methyloctan-2-yl)pyrimidine?
The canonical SMILES for 5-chloro-4-(2-methyloctan-2-yl)pyrimidine is CCCCCCC(C)(C)c1ncncc1Cl.
What is the InChIKey of 5-chloro-4-(2-methyloctan-2-yl)pyrimidine?
The InChIKey is PMYXGXFLRRBSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-4-5-6-7-8-13(2,3)12-11(14)9-15-10-16-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 5-chloro-4-(2-methyloctan-2-yl)pyrimidine?
5-chloro-4-(2-methyloctan-2-yl)pyrimidine has a molecular weight of 240.78 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methyloctan-2-yl)pyrimidine is sourced from PubChem (CID 146377494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).