4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine

C14H13ClN2O3S — CID 80944930

IUPAC4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine
SMILESCS(=O)(=O)c1ccc(Oc2cc(Cl)nc(C3CC3)n2)cc1
InChIInChI=1S/C14H13ClN2O3S/c1-21(18,19)11-6-4-10(5-7-11)20-13-8-12(15)16-14(17-13)9-2-3-9/h4-9H,2-3H2,1H3
InChIKeyFHJMUGBOLCCVOE-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.20
Rot. Bonds4

About 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine

4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine (PubChem CID 80944930) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine
PubChem CID80944930
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine
SMILESCS(=O)(=O)c1ccc(Oc2cc(Cl)nc(C3CC3)n2)cc1
InChIInChI=1S/C14H13ClN2O3S/c1-21(18,19)11-6-4-10(5-7-11)20-13-8-12(15)16-14(17-13)9-2-3-9/h4-9H,2-3H2,1H3
InChIKeyFHJMUGBOLCCVOE-UHFFFAOYSA-N
XLogP3.20
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine (CID 80944930) is 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine is CS(=O)(=O)c1ccc(Oc2cc(Cl)nc(C3CC3)n2)cc1.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine?
The InChIKey is FHJMUGBOLCCVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-21(18,19)11-6-4-10(5-7-11)20-13-8-12(15)16-14(17-13)9-2-3-9/h4-9H,2-3H2,1H3.
What are the key properties of 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine?
4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine has a molecular weight of 324.79 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-(4-methylsulfonylphenoxy)pyrimidine is sourced from PubChem (CID 80944930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).