benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate

C24H25N5O4 — CID 118005857

IUPACbenzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
SMILESO=C(NO)c1cnc(NC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C24H25N5O4/c30-21(28-32)19-15-25-22(26-16-19)27-24(20-9-5-2-6-10-20)11-13-29(14-12-24)23(31)33-17-18-7-3-1-4-8-18/h1-10,15-16,32H,11-14,17H2,(H,28,30)(H,25,26,27)
InChIKeyPUEMTDXYALMOKO-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.34
Rot. Bonds6

About benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate

benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate (PubChem CID 118005857) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
PubChem CID118005857
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Namebenzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
SMILESO=C(NO)c1cnc(NC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1
InChIInChI=1S/C24H25N5O4/c30-21(28-32)19-15-25-22(26-16-19)27-24(20-9-5-2-6-10-20)11-13-29(14-12-24)23(31)33-17-18-7-3-1-4-8-18/h1-10,15-16,32H,11-14,17H2,(H,28,30)(H,25,26,27)
InChIKeyPUEMTDXYALMOKO-UHFFFAOYSA-N
XLogP3.34
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[[1-(hydroxymethyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 155469324
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
benzyl 4-(methylcarbamoylamino)-4-phenylpiperidine-1-carboxylate
CID 18414365
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(benzylamino)-4-carbamoylpiperidine-1-carboxylate
CID 130516767
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate (CID 118005857) is benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate is O=C(NO)c1cnc(NC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.
What is the InChIKey of benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate?
The InChIKey is PUEMTDXYALMOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c30-21(28-32)19-15-25-22(26-16-19)27-24(20-9-5-2-6-10-20)11-13-29(14-12-24)23(31)33-17-18-7-3-1-4-8-18/h1-10,15-16,32H,11-14,17H2,(H,28,30)(H,25,26,27).
What are the key properties of benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 118005857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).