ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

C18H29N5O3 — CID 109361602

IUPACethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCCCNc1cc(C(=O)NC2CCN(C(=O)OCC)CC2)nc(C)n1
InChIInChI=1S/C18H29N5O3/c1-4-6-9-19-16-12-15(20-13(3)21-16)17(24)22-14-7-10-23(11-8-14)18(25)26-5-2/h12,14H,4-11H2,1-3H3,(H,22,24)(H,19,20,21)
InChIKeyVCBFUUKXJSGEOY-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.35
Rot. Bonds7

About ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 109361602) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID109361602
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Nameethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCCCNc1cc(C(=O)NC2CCN(C(=O)OCC)CC2)nc(C)n1
InChIInChI=1S/C18H29N5O3/c1-4-6-9-19-16-12-15(20-13(3)21-16)17(24)22-14-7-10-23(11-8-14)18(25)26-5-2/h12,14H,4-11H2,1-3H3,(H,22,24)(H,19,20,21)
InChIKeyVCBFUUKXJSGEOY-UHFFFAOYSA-N
XLogP2.35
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.35
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-(butylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109339864
N-cyclopropyl-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 109361040
ethyl 4-[[6-(cyclohexylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109363822
ethyl 4-[[2-(butylamino)pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109165564
ethyl 4-[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109365034
ethyl 4-[[2-methyl-6-(N-methylanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109373030
ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112875252
ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112908326
ethyl 4-[[6-(3-methylbutylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109352758
ethyl 4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 47445179
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109340250

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate (CID 109361602) is ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is CCCCNc1cc(C(=O)NC2CCN(C(=O)OCC)CC2)nc(C)n1.
What is the InChIKey of ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is VCBFUUKXJSGEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-4-6-9-19-16-12-15(20-13(3)21-16)17(24)22-14-7-10-23(11-8-14)18(25)26-5-2/h12,14H,4-11H2,1-3H3,(H,22,24)(H,19,20,21).
What are the key properties of ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(butylamino)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.35, 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)-2-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109361602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).