3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine

C26H27N3S2 — CID 69377085

IUPAC3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine
SMILESCSc1ccc(-c2nc3ncccn3c2-c2ccc(SCC3CCCCC3)cc2)cc1
InChIInChI=1S/C26H27N3S2/c1-30-22-12-8-20(9-13-22)24-25(29-17-5-16-27-26(29)28-24)21-10-14-23(15-11-21)31-18-19-6-3-2-4-7-19/h5,8-17,19H,2-4,6-7,18H2,1H3
InChIKeyPYRSCINXZPIIHL-UHFFFAOYSA-N
MW445.66 g/mol
LogP7.46
Rot. Bonds6

About 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine

3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine (PubChem CID 69377085) has the molecular formula C26H27N3S2 and a molecular weight of 445.66 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine
PubChem CID69377085
Molecular FormulaC26H27N3S2
Molecular Weight445.66 g/mol
Exact Mass445.16
IUPAC Name3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine
SMILESCSc1ccc(-c2nc3ncccn3c2-c2ccc(SCC3CCCCC3)cc2)cc1
InChIInChI=1S/C26H27N3S2/c1-30-22-12-8-20(9-13-22)24-25(29-17-5-16-27-26(29)28-24)21-10-14-23(15-11-21)31-18-19-6-3-2-4-7-19/h5,8-17,19H,2-4,6-7,18H2,1H3
InChIKeyPYRSCINXZPIIHL-UHFFFAOYSA-N
XLogP7.46
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.66
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine?
The IUPAC name of 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine (CID 69377085) is 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine?
The canonical SMILES for 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine is CSc1ccc(-c2nc3ncccn3c2-c2ccc(SCC3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine?
The InChIKey is PYRSCINXZPIIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3S2/c1-30-22-12-8-20(9-13-22)24-25(29-17-5-16-27-26(29)28-24)21-10-14-23(15-11-21)31-18-19-6-3-2-4-7-19/h5,8-17,19H,2-4,6-7,18H2,1H3.
What are the key properties of 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine?
3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine has a molecular weight of 445.66 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethylsulfanyl)phenyl]-2-(4-methylsulfanylphenyl)imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 69377085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).