ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

C18H28N6O5 — CID 3717283

IUPACethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc(N3CC(C)OC(C)C3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H28N6O5/c1-4-28-18(25)22-7-5-14(6-8-22)21-16-15(24(26)27)17(20-11-19-16)23-9-12(2)29-13(3)10-23/h11-14H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyZOSFFXPZNDUBEA-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.03
Rot. Bonds5

About ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 3717283) has the molecular formula C18H28N6O5 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID3717283
Molecular FormulaC18H28N6O5
Molecular Weight408.46 g/mol
Exact Mass408.21
IUPAC Nameethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc(N3CC(C)OC(C)C3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H28N6O5/c1-4-28-18(25)22-7-5-14(6-8-22)21-16-15(24(26)27)17(20-11-19-16)23-9-12(2)29-13(3)10-23/h11-14H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyZOSFFXPZNDUBEA-UHFFFAOYSA-N
XLogP2.03
TPSA122.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3666516
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 38739450
ethyl 4-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 23481646
ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23479079
ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22527192
ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874
ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3870364
[4-[6-(ethylamino)-5-nitropyrimidin-4-yl]-6-methylmorpholin-2-yl]methanol
CID 102939074
ethyl 1-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 23494134
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103079671
ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22530619
ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23480732

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 3717283) is ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncnc(N3CC(C)OC(C)C3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZOSFFXPZNDUBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5/c1-4-28-18(25)22-7-5-14(6-8-22)21-16-15(24(26)27)17(20-11-19-16)23-9-12(2)29-13(3)10-23/h11-14H,4-10H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3717283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).