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

C20H16N6S — CID 46703325

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile
SMILESCNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H16N6S/c1-22-19-14(11-21)18(13-7-3-2-4-8-13)25-20(26-19)27-12-17-23-15-9-5-6-10-16(15)24-17/h2-10H,12H2,1H3,(H,23,24)(H,22,25,26)
InChIKeyCJCPBDCMMJICGG-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.23
Rot. Bonds5

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

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile (PubChem CID 46703325) has the molecular formula C20H16N6S and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile
PubChem CID46703325
Molecular FormulaC20H16N6S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile
SMILESCNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C20H16N6S/c1-22-19-14(11-21)18(13-7-3-2-4-8-13)25-20(26-19)27-12-17-23-15-9-5-6-10-16(15)24-17/h2-10H,12H2,1H3,(H,23,24)(H,22,25,26)
InChIKeyCJCPBDCMMJICGG-UHFFFAOYSA-N
XLogP4.23
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile (CID 46703325) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile is CNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is CJCPBDCMMJICGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S/c1-22-19-14(11-21)18(13-7-3-2-4-8-13)25-20(26-19)27-12-17-23-15-9-5-6-10-16(15)24-17/h2-10H,12H2,1H3,(H,23,24)(H,22,25,26).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 372.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(methylamino)-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 46703325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).