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

C16H25N5O4 — CID 118005836

IUPACethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(C(=O)NO)cn2)(C(C)C)CC1
InChIInChI=1S/C16H25N5O4/c1-4-25-15(23)21-7-5-16(6-8-21,11(2)3)19-14-17-9-12(10-18-14)13(22)20-24/h9-11,24H,4-8H2,1-3H3,(H,20,22)(H,17,18,19)
InChIKeyZHHDCKNVMMHLAU-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.65
Rot. Bonds5

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

ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate (PubChem CID 118005836) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
PubChem CID118005836
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Nameethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(C(=O)NO)cn2)(C(C)C)CC1
InChIInChI=1S/C16H25N5O4/c1-4-25-15(23)21-7-5-16(6-8-21,11(2)3)19-14-17-9-12(10-18-14)13(22)20-24/h9-11,24H,4-8H2,1-3H3,(H,20,22)(H,17,18,19)
InChIKeyZHHDCKNVMMHLAU-UHFFFAOYSA-N
XLogP1.65
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.65
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

benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
CID 118005857
ethyl 4-[[5-(cyclopropylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109247316
N-hydroxy-2-[[1-(methylcarbamoyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005584
ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261894
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
ethyl 4-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261809
N-hydroxy-2-[[1-(hydroxymethyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 155469324
ethyl 4-[5-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109261942
ethyl 4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109255699
ethyl 4-[[2-(2-ethylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261818
ethyl 4-[[2-(2-fluoroanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261821
ethyl 4-[[(1S)-1-(5-methyl-1H-imidazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 125445579

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate (CID 118005836) is ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncc(C(=O)NO)cn2)(C(C)C)CC1.
What is the InChIKey of ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is ZHHDCKNVMMHLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-4-25-15(23)21-7-5-16(6-8-21,11(2)3)19-14-17-9-12(10-18-14)13(22)20-24/h9-11,24H,4-8H2,1-3H3,(H,20,22)(H,17,18,19).
What are the key properties of ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate?
ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 118005836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).