ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

C19H21N5O6 — CID 23480585

IUPACethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H21N5O6/c1-2-28-19(25)12-4-3-7-23(9-12)18-16(24(26)27)17(20-10-21-18)22-13-5-6-14-15(8-13)30-11-29-14/h5-6,8,10,12H,2-4,7,9,11H2,1H3,(H,20,21,22)
InChIKeyPSRLWFRHKWSROQ-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.64
Rot. Bonds6

About ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23480585) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID23480585
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Nameethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H21N5O6/c1-2-28-19(25)12-4-3-7-23(9-12)18-16(24(26)27)17(20-10-21-18)22-13-5-6-14-15(8-13)30-11-29-14/h5-6,8,10,12H,2-4,7,9,11H2,1H3,(H,20,21,22)
InChIKeyPSRLWFRHKWSROQ-UHFFFAOYSA-N
XLogP2.64
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494297
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23480732
ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494308
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494409
ethyl 1-[5-nitro-6-(propylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23487299
ethyl 1-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494405
ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22530619
ethyl 1-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23479646
ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 23494349
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
ethyl 1-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 23489899

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (CID 23480585) is ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])C1.
What is the InChIKey of ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is PSRLWFRHKWSROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6/c1-2-28-19(25)12-4-3-7-23(9-12)18-16(24(26)27)17(20-10-21-18)22-13-5-6-14-15(8-13)30-11-29-14/h5-6,8,10,12H,2-4,7,9,11H2,1H3,(H,20,21,22).
What are the key properties of ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23480585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).