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

C21H27N5O4 — CID 118005791

IUPACbenzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(Nc2ncc(C(=O)NO)cn2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H27N5O4/c1-15(2)21(24-19-22-12-17(13-23-19)18(27)25-29)8-10-26(11-9-21)20(28)30-14-16-6-4-3-5-7-16/h3-7,12-13,15,29H,8-11,14H2,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyZGKSUNJLBYIJRY-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.83
Rot. Bonds6

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

benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate (PubChem CID 118005791) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
PubChem CID118005791
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Namebenzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
SMILESCC(C)C1(Nc2ncc(C(=O)NO)cn2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H27N5O4/c1-15(2)21(24-19-22-12-17(13-23-19)18(27)25-29)8-10-26(11-9-21)20(28)30-14-16-6-4-3-5-7-16/h3-7,12-13,15,29H,8-11,14H2,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyZGKSUNJLBYIJRY-UHFFFAOYSA-N
XLogP2.83
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.83
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'}

Analyze benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-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 benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate (CID 118005791) is benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate is CC(C)C1(Nc2ncc(C(=O)NO)cn2)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is ZGKSUNJLBYIJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-15(2)21(24-19-22-12-17(13-23-19)18(27)25-29)8-10-26(11-9-21)20(28)30-14-16-6-4-3-5-7-16/h3-7,12-13,15,29H,8-11,14H2,1-2H3,(H,25,27)(H,22,23,24).
What are the key properties of benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 2.83, 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-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 118005791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).