benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate

C25H26N6O2 — CID 18332604

IUPACbenzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1nccc(-n2cnc3ccccc32)n1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H26N6O2/c1-29(20-12-15-30(16-13-20)25(32)33-17-19-7-3-2-4-8-19)24-26-14-11-23(28-24)31-18-27-21-9-5-6-10-22(21)31/h2-11,14,18,20H,12-13,15-17H2,1H3
InChIKeyFTMNDQNNJJZTNR-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.05
Rot. Bonds5

About benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate

benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 18332604) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate
PubChem CID18332604
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Namebenzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1nccc(-n2cnc3ccccc32)n1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H26N6O2/c1-29(20-12-15-30(16-13-20)25(32)33-17-19-7-3-2-4-8-19)24-26-14-11-23(28-24)31-18-27-21-9-5-6-10-22(21)31/h2-11,14,18,20H,12-13,15-17H2,1H3
InChIKeyFTMNDQNNJJZTNR-UHFFFAOYSA-N
XLogP4.05
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate (CID 18332604) is benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate is CN(c1nccc(-n2cnc3ccccc32)n1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is FTMNDQNNJJZTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-29(20-12-15-30(16-13-20)25(32)33-17-19-7-3-2-4-8-19)24-26-14-11-23(28-24)31-18-27-21-9-5-6-10-22(21)31/h2-11,14,18,20H,12-13,15-17H2,1H3.
What are the key properties of benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate?
benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 18332604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).