ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

C17H25N5O3 — CID 109320089

IUPACethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESC=CCNc1nc(C)cc(C(=O)NC2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C17H25N5O3/c1-4-8-18-16-19-12(3)11-14(21-16)15(23)20-13-6-9-22(10-7-13)17(24)25-5-2/h4,11,13H,1,5-10H2,2-3H3,(H,20,23)(H,18,19,21)
InChIKeyZXZJQHIEGAXTSC-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.73
Rot. Bonds6

About ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 109320089) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID109320089
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Nameethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESC=CCNc1nc(C)cc(C(=O)NC2CCN(C(=O)OCC)CC2)n1
InChIInChI=1S/C17H25N5O3/c1-4-8-18-16-19-12(3)11-14(21-16)15(23)20-13-6-9-22(10-7-13)17(24)25-5-2/h4,11,13H,1,5-10H2,2-3H3,(H,20,23)(H,18,19,21)
InChIKeyZXZJQHIEGAXTSC-UHFFFAOYSA-N
XLogP1.73
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109327101
ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109331939
ethyl 4-[[4-(cyclopropylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109295773
ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109361602
ethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 47445179
ethyl 4-[[4-(diethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109331937
ethyl 4-[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109318922
ethyl 4-[2-(2-methoxyethylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109323537
ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112908326
ethyl 4-[[6-(cyclohexylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109363822
ethyl 4-[[4-methyl-6-(pyridin-4-ylmethylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109330240
ethyl 4-[[2-(3,5-dimethylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109310205

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 109320089) is ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is C=CCNc1nc(C)cc(C(=O)NC2CCN(C(=O)OCC)CC2)n1.
What is the InChIKey of ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is ZXZJQHIEGAXTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-4-8-18-16-19-12(3)11-14(21-16)15(23)20-13-6-9-22(10-7-13)17(24)25-5-2/h4,11,13H,1,5-10H2,2-3H3,(H,20,23)(H,18,19,21).
What are the key properties of ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109320089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).