4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine

C14H17ClN4S — CID 106715370

IUPAC4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine
SMILESCn1cc(-c2cc(Cl)nc(CSC3CCCC3)n2)cn1
InChIInChI=1S/C14H17ClN4S/c1-19-8-10(7-16-19)12-6-13(15)18-14(17-12)9-20-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3
InChIKeyFEAXKMKIJBWPJB-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.71
Rot. Bonds4

About 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine

4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine (PubChem CID 106715370) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine
PubChem CID106715370
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine
SMILESCn1cc(-c2cc(Cl)nc(CSC3CCCC3)n2)cn1
InChIInChI=1S/C14H17ClN4S/c1-19-8-10(7-16-19)12-6-13(15)18-14(17-12)9-20-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3
InChIKeyFEAXKMKIJBWPJB-UHFFFAOYSA-N
XLogP3.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine?
The IUPAC name of 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine (CID 106715370) is 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine.
What is the SMILES notation for 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine?
The canonical SMILES for 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine is Cn1cc(-c2cc(Cl)nc(CSC3CCCC3)n2)cn1.
What is the InChIKey of 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine?
The InChIKey is FEAXKMKIJBWPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-19-8-10(7-16-19)12-6-13(15)18-14(17-12)9-20-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3.
What are the key properties of 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine?
4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine has a molecular weight of 308.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine is sourced from PubChem (CID 106715370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).