2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

C14H13N3S — CID 700158

IUPAC2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1ccc(SCc2cn3cccnc3n2)cc1
InChIInChI=1S/C14H13N3S/c1-11-3-5-13(6-4-11)18-10-12-9-17-8-2-7-15-14(17)16-12/h2-9H,10H2,1H3
InChIKeyMBJSSVHDSDCVLX-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.33
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 700158) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID700158
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1ccc(SCc2cn3cccnc3n2)cc1
InChIInChI=1S/C14H13N3S/c1-11-3-5-13(6-4-11)18-10-12-9-17-8-2-7-15-14(17)16-12/h2-9H,10H2,1H3
InChIKeyMBJSSVHDSDCVLX-UHFFFAOYSA-N
XLogP3.33
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 700158) is 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is Cc1ccc(SCc2cn3cccnc3n2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is MBJSSVHDSDCVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-11-3-5-13(6-4-11)18-10-12-9-17-8-2-7-15-14(17)16-12/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 255.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 700158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).