5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine

C16H18BrClN2O — CID 66312237

IUPAC5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine
SMILESCCCc1nc(-c2ccc(OC(C)C)cc2)nc(Cl)c1Br
InChIInChI=1S/C16H18BrClN2O/c1-4-5-13-14(17)15(18)20-16(19-13)11-6-8-12(9-7-11)21-10(2)3/h6-10H,4-5H2,1-3H3
InChIKeyLZMYNUZQXLSCGB-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.30
Rot. Bonds5

About 5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine

5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine (PubChem CID 66312237) has the molecular formula C16H18BrClN2O and a molecular weight of 369.69 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine
PubChem CID66312237
Molecular FormulaC16H18BrClN2O
Molecular Weight369.69 g/mol
Exact Mass368.03
IUPAC Name5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine
SMILESCCCc1nc(-c2ccc(OC(C)C)cc2)nc(Cl)c1Br
InChIInChI=1S/C16H18BrClN2O/c1-4-5-13-14(17)15(18)20-16(19-13)11-6-8-12(9-7-11)21-10(2)3/h6-10H,4-5H2,1-3H3
InChIKeyLZMYNUZQXLSCGB-UHFFFAOYSA-N
XLogP5.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine (CID 66312237) is 5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine is CCCc1nc(-c2ccc(OC(C)C)cc2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine?
The InChIKey is LZMYNUZQXLSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O/c1-4-5-13-14(17)15(18)20-16(19-13)11-6-8-12(9-7-11)21-10(2)3/h6-10H,4-5H2,1-3H3.
What are the key properties of 5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine?
5-bromo-4-chloro-2-(4-propan-2-yloxyphenyl)-6-propylpyrimidine has a molecular weight of 369.69 g/mol, XLogP of 5.30, 5 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-(4-propan-2-yloxyphenyl)-6-propylpyrimidine is sourced from PubChem (CID 66312237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).