2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile

C18H13N7 — CID 169398531

IUPAC2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C18H13N7/c19-9-13-16(23-18(21)24-17(13)20)11-5-7-12(8-6-11)25-10-22-14-3-1-2-4-15(14)25/h1-8,10H,(H4,20,21,23,24)
InChIKeyBCBWZPQGXPYVBY-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.52
Rot. Bonds2

About 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169398531) has the molecular formula C18H13N7 and a molecular weight of 327.35 g/mol. Its IUPAC name is 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID169398531
Molecular FormulaC18H13N7
Molecular Weight327.35 g/mol
Exact Mass327.12
IUPAC Name2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C18H13N7/c19-9-13-16(23-18(21)24-17(13)20)11-5-7-12(8-6-11)25-10-22-14-3-1-2-4-15(14)25/h1-8,10H,(H4,20,21,23,24)
InChIKeyBCBWZPQGXPYVBY-UHFFFAOYSA-N
XLogP2.52
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile (CID 169398531) is 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is BCBWZPQGXPYVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7/c19-9-13-16(23-18(21)24-17(13)20)11-5-7-12(8-6-11)25-10-22-14-3-1-2-4-15(14)25/h1-8,10H,(H4,20,21,23,24).
What are the key properties of 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 327.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[4-(benzimidazol-1-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).