ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

C17H27N5O3 — CID 109339864

IUPACethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCCCNc1cc(C(=O)NC2CCN(C(=O)OCC)CC2)ncn1
InChIInChI=1S/C17H27N5O3/c1-3-5-8-18-15-11-14(19-12-20-15)16(23)21-13-6-9-22(10-7-13)17(24)25-4-2/h11-13H,3-10H2,1-2H3,(H,21,23)(H,18,19,20)
InChIKeyYCBPWPGLHODQPH-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.04
Rot. Bonds7

About ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 109339864) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID109339864
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Nameethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCCCNc1cc(C(=O)NC2CCN(C(=O)OCC)CC2)ncn1
InChIInChI=1S/C17H27N5O3/c1-3-5-8-18-15-11-14(19-12-20-15)16(23)21-13-6-9-22(10-7-13)17(24)25-4-2/h11-13H,3-10H2,1-2H3,(H,21,23)(H,18,19,20)
InChIKeyYCBPWPGLHODQPH-UHFFFAOYSA-N
XLogP2.04
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109352758
ethyl 4-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109340250
ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109361602
ethyl 4-[[2-(butylamino)pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109165564
ethyl 4-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109352783
ethyl 4-[6-(butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112855122
ethyl 4-[[6-(propan-2-ylcarbamoyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109338885
ethyl 4-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109088657
ethyl 4-[[2-[3-(dimethylamino)propylamino]pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109168341
ethyl 4-[[6-(cyclohexylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109363822
ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109352740
ethyl 4-[[4-(2-methoxyethylamino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109205889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 109339864) is ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is CCCCNc1cc(C(=O)NC2CCN(C(=O)OCC)CC2)ncn1.
What is the InChIKey of ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is YCBPWPGLHODQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-3-5-8-18-15-11-14(19-12-20-15)16(23)21-13-6-9-22(10-7-13)17(24)25-4-2/h11-13H,3-10H2,1-2H3,(H,21,23)(H,18,19,20).
What are the key properties of ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109339864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).