ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate

C15H23N5O4 — CID 23487299

IUPACethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCCNc1ncnc(N2CCCC(C(=O)OCC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N5O4/c1-3-7-16-13-12(20(22)23)14(18-10-17-13)19-8-5-6-11(9-19)15(21)24-4-2/h10-11H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyLRRNEWKMRDXVBY-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.99
Rot. Bonds7

About ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23487299) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID23487299
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Nameethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCCNc1ncnc(N2CCCC(C(=O)OCC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N5O4/c1-3-7-16-13-12(20(22)23)14(18-10-17-13)19-8-5-6-11(9-19)15(21)24-4-2/h10-11H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyLRRNEWKMRDXVBY-UHFFFAOYSA-N
XLogP1.99
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23489899
ethyl 1-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494405
ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494308
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
6-(3-methoxypiperidin-1-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 102971520
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494177
ethyl 1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494297
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23480585
ethyl 1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23492587
ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 23494349

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate (CID 23487299) is ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate is CCCNc1ncnc(N2CCCC(C(=O)OCC)C2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is LRRNEWKMRDXVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-3-7-16-13-12(20(22)23)14(18-10-17-13)19-8-5-6-11(9-19)15(21)24-4-2/h10-11H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23487299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).