N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane

About N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane

N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane (PubChem CID 157089610) has the molecular formula C27H35N7 and a molecular weight of 457.63 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane.

Molecular Properties

Compound Name	N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
PubChem CID	157089610
Molecular Formula	C27H35N7
Molecular Weight	457.63 g/mol
Exact Mass	457.30
IUPAC Name	N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
SMILES	C.c1cnc(CNCCCCN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)nc1
InChI	InChI=1S/C26H31N7.CH4/c1-2-11-22-21(10-1)31-25(32-22)19-33(23-12-5-8-20-9-6-14-30-26(20)23)17-4-3-13-27-18-24-28-15-7-16-29-24;/h1-2,6-7,9-11,14-16,23,27H,3-5,8,12-13,17-19H2,(H,31,32);1H4
InChIKey	AEMWZZFXDPQILZ-UHFFFAOYSA-N
XLogP	4.83
TPSA	82.62 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane?

The IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane (CID 157089610) is N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane.

What is the SMILES notation for N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane?

The canonical SMILES for N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane is C.c1cnc(CNCCCCN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)nc1.

What is the InChIKey of N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane?

The InChIKey is AEMWZZFXDPQILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7.CH4/c1-2-11-22-21(10-1)31-25(32-22)19-33(23-12-5-8-20-9-6-14-30-26(20)23)17-4-3-13-27-18-24-28-15-7-16-29-24;/h1-2,6-7,9-11,14-16,23,27H,3-5,8,12-13,17-19H2,(H,31,32);1H4.

What are the key properties of N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane?

N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane has a molecular weight of 457.63 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane is sourced from PubChem (CID 157089610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).