2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

C15H14N5S+ — CID 4226828

IUPAC2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1ccc2[nH+]c(SCc3cn4cccnc4n3)[nH]c2c1
InChIInChI=1S/C15H13N5S/c1-10-3-4-12-13(7-10)19-15(18-12)21-9-11-8-20-6-2-5-16-14(20)17-11/h2-8H,9H2,1H3,(H,18,19)/p+1
InChIKeyMPEREQDBVOMSQV-UHFFFAOYSA-O
MW296.38 g/mol
LogP2.63
Rot. Bonds3

About 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine

2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 4226828) has the molecular formula C15H14N5S+ and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID4226828
Molecular FormulaC15H14N5S+
Molecular Weight296.38 g/mol
Exact Mass296.10
IUPAC Name2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1ccc2[nH+]c(SCc3cn4cccnc4n3)[nH]c2c1
InChIInChI=1S/C15H13N5S/c1-10-3-4-12-13(7-10)19-15(18-12)21-9-11-8-20-6-2-5-16-14(20)17-11/h2-8H,9H2,1H3,(H,18,19)/p+1
InChIKeyMPEREQDBVOMSQV-UHFFFAOYSA-O
XLogP2.63
TPSA60.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 4226828) is 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is Cc1ccc2[nH+]c(SCc3cn4cccnc4n3)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is MPEREQDBVOMSQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N5S/c1-10-3-4-12-13(7-10)19-15(18-12)21-9-11-8-20-6-2-5-16-14(20)17-11/h2-8H,9H2,1H3,(H,18,19)/p+1.
What are the key properties of 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine?
2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 296.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-3-ium-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 4226828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).