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

C21H18N6S — CID 46703326

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile
SMILESCCNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C21H18N6S/c1-2-23-20-15(12-22)19(14-8-4-3-5-9-14)26-21(27-20)28-13-18-24-16-10-6-7-11-17(16)25-18/h3-11H,2,13H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyUXXVYNKKHWDMRG-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.62
Rot. Bonds6

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

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile (PubChem CID 46703326) has the molecular formula C21H18N6S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile
PubChem CID46703326
Molecular FormulaC21H18N6S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile
SMILESCCNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C21H18N6S/c1-2-23-20-15(12-22)19(14-8-4-3-5-9-14)26-21(27-20)28-13-18-24-16-10-6-7-11-17(16)25-18/h3-11H,2,13H2,1H3,(H,24,25)(H,23,26,27)
InChIKeyUXXVYNKKHWDMRG-UHFFFAOYSA-N
XLogP4.62
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.62
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-(ethylamino)-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile (CID 46703326) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile is CCNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is UXXVYNKKHWDMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S/c1-2-23-20-15(12-22)19(14-8-4-3-5-9-14)26-21(27-20)28-13-18-24-16-10-6-7-11-17(16)25-18/h3-11H,2,13H2,1H3,(H,24,25)(H,23,26,27).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(ethylamino)-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 386.48 g/mol, XLogP of 4.62, 6 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-(ethylamino)-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 46703326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).