phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C25H26N6O2 — CID 18332663

IUPACphenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Oc2ccccc2)C1
InChIInChI=1S/C25H26N6O2/c1-18(19-8-7-15-30(16-19)25(32)33-20-9-3-2-4-10-20)28-24-26-14-13-23(29-24)31-17-27-21-11-5-6-12-22(21)31/h2-6,9-14,17-19H,7-8,15-16H2,1H3,(H,26,28,29)
InChIKeyDHPVHQFCJDYBNK-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.53
Rot. Bonds5

About phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 18332663) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID18332663
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Namephenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Oc2ccccc2)C1
InChIInChI=1S/C25H26N6O2/c1-18(19-8-7-15-30(16-19)25(32)33-20-9-3-2-4-10-20)28-24-26-14-13-23(29-24)31-17-27-21-11-5-6-12-22(21)31/h2-6,9-14,17-19H,7-8,15-16H2,1H3,(H,26,28,29)
InChIKeyDHPVHQFCJDYBNK-UHFFFAOYSA-N
XLogP4.53
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 18332663) is phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Oc2ccccc2)C1.
What is the InChIKey of phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is DHPVHQFCJDYBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-18(19-8-7-15-30(16-19)25(32)33-20-9-3-2-4-10-20)28-24-26-14-13-23(29-24)31-17-27-21-11-5-6-12-22(21)31/h2-6,9-14,17-19H,7-8,15-16H2,1H3,(H,26,28,29).
What are the key properties of phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18332663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).