4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine

C29H37N7 — CID 68577729

IUPAC4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine
SMILESCCN(C)c1nccc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n1
InChIInChI=1S/C29H37N7/c1-6-34(5)28-30-15-14-23(31-28)20-35-16-18-36(19-17-35)25-9-7-8-24-26(25)33-27(32-24)21-10-12-22(13-11-21)29(2,3)4/h7-15H,6,16-20H2,1-5H3,(H,32,33)
InChIKeyZFGNXLWQBJHKOG-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.10
Rot. Bonds6

About 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine

4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine (PubChem CID 68577729) has the molecular formula C29H37N7 and a molecular weight of 483.66 g/mol. Its IUPAC name is 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine
PubChem CID68577729
Molecular FormulaC29H37N7
Molecular Weight483.66 g/mol
Exact Mass483.31
IUPAC Name4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine
SMILESCCN(C)c1nccc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n1
InChIInChI=1S/C29H37N7/c1-6-34(5)28-30-15-14-23(31-28)20-35-16-18-36(19-17-35)25-9-7-8-24-26(25)33-27(32-24)21-10-12-22(13-11-21)29(2,3)4/h7-15H,6,16-20H2,1-5H3,(H,32,33)
InChIKeyZFGNXLWQBJHKOG-UHFFFAOYSA-N
XLogP5.10
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine (CID 68577729) is 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine is CCN(C)c1nccc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n1.
What is the InChIKey of 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine?
The InChIKey is ZFGNXLWQBJHKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7/c1-6-34(5)28-30-15-14-23(31-28)20-35-16-18-36(19-17-35)25-9-7-8-24-26(25)33-27(32-24)21-10-12-22(13-11-21)29(2,3)4/h7-15H,6,16-20H2,1-5H3,(H,32,33).
What are the key properties of 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine?
4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine has a molecular weight of 483.66 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine is sourced from PubChem (CID 68577729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).