4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile

C13H12ClN3S2 — CID 507177

IUPAC4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C13H12ClN3S2/c1-8(2)7-19-13-16-11(10-4-3-5-18-10)9(6-15)12(14)17-13/h3-5,8H,7H2,1-2H3
InChIKeyAMJQSYPVYIMFFG-UHFFFAOYSA-N
MW309.85 g/mol
LogP4.48
Rot. Bonds4

About 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile

4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 507177) has the molecular formula C13H12ClN3S2 and a molecular weight of 309.85 g/mol. Its IUPAC name is 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID507177
Molecular FormulaC13H12ClN3S2
Molecular Weight309.85 g/mol
Exact Mass309.02
IUPAC Name4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C13H12ClN3S2/c1-8(2)7-19-13-16-11(10-4-3-5-18-10)9(6-15)12(14)17-13/h3-5,8H,7H2,1-2H3
InChIKeyAMJQSYPVYIMFFG-UHFFFAOYSA-N
XLogP4.48
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.85
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 507177) is 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile is CC(C)CSc1nc(Cl)c(C#N)c(-c2cccs2)n1.
What is the InChIKey of 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is AMJQSYPVYIMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S2/c1-8(2)7-19-13-16-11(10-4-3-5-18-10)9(6-15)12(14)17-13/h3-5,8H,7H2,1-2H3.
What are the key properties of 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile?
4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 309.85 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylpropylsulfanyl)-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 507177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).