5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine

C13H13ClN2O — CID 105371122

IUPAC5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine
SMILESCC(C)Oc1ccc(-c2ncncc2Cl)cc1
InChIInChI=1S/C13H13ClN2O/c1-9(2)17-11-5-3-10(4-6-11)13-12(14)7-15-8-16-13/h3-9H,1-2H3
InChIKeyCBGKLLSZJIGNKN-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.58
Rot. Bonds3

About 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine

5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine (PubChem CID 105371122) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine
PubChem CID105371122
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine
SMILESCC(C)Oc1ccc(-c2ncncc2Cl)cc1
InChIInChI=1S/C13H13ClN2O/c1-9(2)17-11-5-3-10(4-6-11)13-12(14)7-15-8-16-13/h3-9H,1-2H3
InChIKeyCBGKLLSZJIGNKN-UHFFFAOYSA-N
XLogP3.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine?
The IUPAC name of 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine (CID 105371122) is 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine.
What is the SMILES notation for 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine?
The canonical SMILES for 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine is CC(C)Oc1ccc(-c2ncncc2Cl)cc1.
What is the InChIKey of 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine?
The InChIKey is CBGKLLSZJIGNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9(2)17-11-5-3-10(4-6-11)13-12(14)7-15-8-16-13/h3-9H,1-2H3.
What are the key properties of 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine?
5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine has a molecular weight of 248.71 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-propan-2-yloxyphenyl)pyrimidine is sourced from PubChem (CID 105371122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).