4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine

C12H20N8 — CID 20647875

IUPAC4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine
SMILESNCC1Cc2[nH]c(N)nc2C(c2cnc(N)[nH]2)C1CN
InChIInChI=1S/C12H20N8/c13-2-5-1-7-10(20-12(16)18-7)9(6(5)3-14)8-4-17-11(15)19-8/h4-6,9H,1-3,13-14H2,(H3,15,17,19)(H3,16,18,20)
InChIKeyPIGVFYMDXTWAOZ-UHFFFAOYSA-N
MW276.35 g/mol
LogP-0.87
Rot. Bonds3

About 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine

4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine (PubChem CID 20647875) has the molecular formula C12H20N8 and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine
PubChem CID20647875
Molecular FormulaC12H20N8
Molecular Weight276.35 g/mol
Exact Mass276.18
IUPAC Name4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine
SMILESNCC1Cc2[nH]c(N)nc2C(c2cnc(N)[nH]2)C1CN
InChIInChI=1S/C12H20N8/c13-2-5-1-7-10(20-12(16)18-7)9(6(5)3-14)8-4-17-11(15)19-8/h4-6,9H,1-3,13-14H2,(H3,15,17,19)(H3,16,18,20)
InChIKeyPIGVFYMDXTWAOZ-UHFFFAOYSA-N
XLogP-0.87
TPSA161.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.35
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine?
The IUPAC name of 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine (CID 20647875) is 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine?
The canonical SMILES for 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine is NCC1Cc2[nH]c(N)nc2C(c2cnc(N)[nH]2)C1CN.
What is the InChIKey of 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine?
The InChIKey is PIGVFYMDXTWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8/c13-2-5-1-7-10(20-12(16)18-7)9(6(5)3-14)8-4-17-11(15)19-8/h4-6,9H,1-3,13-14H2,(H3,15,17,19)(H3,16,18,20).
What are the key properties of 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine?
4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine has a molecular weight of 276.35 g/mol, XLogP of -0.87, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1H-imidazol-5-yl)-5,6-bis(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine is sourced from PubChem (CID 20647875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).