2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile

C22H15N7S2 — CID 46703462

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Nc2nccs2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C22H15N7S2/c23-12-15-19(14-6-2-1-3-7-14)27-22(29-20(15)28-21-24-10-11-30-21)31-13-18-25-16-8-4-5-9-17(16)26-18/h1-11H,13H2,(H,25,26)(H,24,27,28,29)
InChIKeyNPIWTBKLISZNRA-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.38
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile (PubChem CID 46703462) has the molecular formula C22H15N7S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile
PubChem CID46703462
Molecular FormulaC22H15N7S2
Molecular Weight441.55 g/mol
Exact Mass441.08
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Nc2nccs2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C22H15N7S2/c23-12-15-19(14-6-2-1-3-7-14)27-22(29-20(15)28-21-24-10-11-30-21)31-13-18-25-16-8-4-5-9-17(16)26-18/h1-11H,13H2,(H,25,26)(H,24,27,28,29)
InChIKeyNPIWTBKLISZNRA-UHFFFAOYSA-N
XLogP5.38
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile (CID 46703462) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile is N#Cc1c(Nc2nccs2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile?
The InChIKey is NPIWTBKLISZNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N7S2/c23-12-15-19(14-6-2-1-3-7-14)27-22(29-20(15)28-21-24-10-11-30-21)31-13-18-25-16-8-4-5-9-17(16)26-18/h1-11H,13H2,(H,25,26)(H,24,27,28,29).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile has a molecular weight of 441.55 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(1,3-thiazol-2-ylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 46703462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).