4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C14H13ClN2O2S — CID 59362948

IUPAC4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(Cl)c3c(n2)CCC3)cc1
InChIInChI=1S/C14H13ClN2O2S/c1-20(18,19)10-7-5-9(6-8-10)14-16-12-4-2-3-11(12)13(15)17-14/h5-8H,2-4H2,1H3
InChIKeyOMTBEDPZEDIVLC-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.69
Rot. Bonds2

About 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 59362948) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
PubChem CID59362948
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(Cl)c3c(n2)CCC3)cc1
InChIInChI=1S/C14H13ClN2O2S/c1-20(18,19)10-7-5-9(6-8-10)14-16-12-4-2-3-11(12)13(15)17-14/h5-8H,2-4H2,1H3
InChIKeyOMTBEDPZEDIVLC-UHFFFAOYSA-N
XLogP2.69
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 59362948) is 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is CS(=O)(=O)c1ccc(-c2nc(Cl)c3c(n2)CCC3)cc1.
What is the InChIKey of 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
The InChIKey is OMTBEDPZEDIVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-20(18,19)10-7-5-9(6-8-10)14-16-12-4-2-3-11(12)13(15)17-14/h5-8H,2-4H2,1H3.
What are the key properties of 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?
4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 308.79 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methylsulfonylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 59362948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).