2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine

C14H11ClN2 — CID 11701495

IUPAC2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine
SMILESClc1nccc(C#CCCc2ccccc2)n1
InChIInChI=1S/C14H11ClN2/c15-14-16-11-10-13(17-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4,8H2
InChIKeyCODCEERXRXNSLX-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.11
Rot. Bonds2

About 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine

2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine (PubChem CID 11701495) has the molecular formula C14H11ClN2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine
PubChem CID11701495
Molecular FormulaC14H11ClN2
Molecular Weight242.71 g/mol
Exact Mass242.06
IUPAC Name2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine
SMILESClc1nccc(C#CCCc2ccccc2)n1
InChIInChI=1S/C14H11ClN2/c15-14-16-11-10-13(17-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4,8H2
InChIKeyCODCEERXRXNSLX-UHFFFAOYSA-N
XLogP3.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(4-phenylbut-1-ynyl)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 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine?
The IUPAC name of 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine (CID 11701495) is 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine?
The canonical SMILES for 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine is Clc1nccc(C#CCCc2ccccc2)n1.
What is the InChIKey of 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine?
The InChIKey is CODCEERXRXNSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2/c15-14-16-11-10-13(17-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4,8H2.
What are the key properties of 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine?
2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine has a molecular weight of 242.71 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine is sourced from PubChem (CID 11701495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).