2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile

C19H15N7S — CID 46703323

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(NN)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C19H15N7S/c20-10-13-17(12-6-2-1-3-7-12)24-19(25-18(13)26-21)27-11-16-22-14-8-4-5-9-15(14)23-16/h1-9H,11,21H2,(H,22,23)(H,24,25,26)
InChIKeyPFFJNZHLULNGDA-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.47
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 46703323) has the molecular formula C19H15N7S and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID46703323
Molecular FormulaC19H15N7S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(NN)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C19H15N7S/c20-10-13-17(12-6-2-1-3-7-12)24-19(25-18(13)26-21)27-11-16-22-14-8-4-5-9-15(14)23-16/h1-9H,11,21H2,(H,22,23)(H,24,25,26)
InChIKeyPFFJNZHLULNGDA-UHFFFAOYSA-N
XLogP3.47
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile (CID 46703323) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile is N#Cc1c(NN)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is PFFJNZHLULNGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7S/c20-10-13-17(12-6-2-1-3-7-12)24-19(25-18(13)26-21)27-11-16-22-14-8-4-5-9-15(14)23-16/h1-9H,11,21H2,(H,22,23)(H,24,25,26).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 373.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 46703323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).