5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine

C12H16BrClN2O — CID 103986047

IUPAC5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine
SMILESCCCc1nc(CC2CCOC2)nc(Cl)c1Br
InChIInChI=1S/C12H16BrClN2O/c1-2-3-9-11(13)12(14)16-10(15-9)6-8-4-5-17-7-8/h8H,2-7H2,1H3
InChIKeyUJNQRUHYKVCQHA-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.42
Rot. Bonds4

About 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine

5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine (PubChem CID 103986047) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine
PubChem CID103986047
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine
SMILESCCCc1nc(CC2CCOC2)nc(Cl)c1Br
InChIInChI=1S/C12H16BrClN2O/c1-2-3-9-11(13)12(14)16-10(15-9)6-8-4-5-17-7-8/h8H,2-7H2,1H3
InChIKeyUJNQRUHYKVCQHA-UHFFFAOYSA-N
XLogP3.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine 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-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine (CID 103986047) is 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine is CCCc1nc(CC2CCOC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine?
The InChIKey is UJNQRUHYKVCQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c1-2-3-9-11(13)12(14)16-10(15-9)6-8-4-5-17-7-8/h8H,2-7H2,1H3.
What are the key properties of 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine?
5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine has a molecular weight of 319.63 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(oxolan-3-ylmethyl)-6-propylpyrimidine is sourced from PubChem (CID 103986047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).