4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine

C13H17ClN2S — CID 65138525

IUPAC4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine
SMILESClc1cc(C2CC2)nc(CSC2CCCC2)n1
InChIInChI=1S/C13H17ClN2S/c14-12-7-11(9-5-6-9)15-13(16-12)8-17-10-3-1-2-4-10/h7,9-10H,1-6,8H2
InChIKeyJJBVTZKFZIEFOE-UHFFFAOYSA-N
MW268.81 g/mol
LogP4.18
Rot. Bonds4

About 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine

4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine (PubChem CID 65138525) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine
PubChem CID65138525
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine
SMILESClc1cc(C2CC2)nc(CSC2CCCC2)n1
InChIInChI=1S/C13H17ClN2S/c14-12-7-11(9-5-6-9)15-13(16-12)8-17-10-3-1-2-4-10/h7,9-10H,1-6,8H2
InChIKeyJJBVTZKFZIEFOE-UHFFFAOYSA-N
XLogP4.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine?
The IUPAC name of 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine (CID 65138525) is 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine.
What is the SMILES notation for 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine?
The canonical SMILES for 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine is Clc1cc(C2CC2)nc(CSC2CCCC2)n1.
What is the InChIKey of 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine?
The InChIKey is JJBVTZKFZIEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c14-12-7-11(9-5-6-9)15-13(16-12)8-17-10-3-1-2-4-10/h7,9-10H,1-6,8H2.
What are the key properties of 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine?
4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine has a molecular weight of 268.81 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(cyclopentylsulfanylmethyl)-6-cyclopropylpyrimidine is sourced from PubChem (CID 65138525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).