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

C17H29N7O4 — CID 3666516

IUPACethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc(N(C)CCN(C)C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H29N7O4/c1-5-28-17(25)23-8-6-13(7-9-23)20-15-14(24(26)27)16(19-12-18-15)22(4)11-10-21(2)3/h12-13H,5-11H2,1-4H3,(H,18,19,20)
InChIKeyABGGTOXCQRZUKC-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.42
Rot. Bonds8

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

ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 3666516) has the molecular formula C17H29N7O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID3666516
Molecular FormulaC17H29N7O4
Molecular Weight395.46 g/mol
Exact Mass395.23
IUPAC Nameethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncnc(N(C)CCN(C)C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H29N7O4/c1-5-28-17(25)23-8-6-13(7-9-23)20-15-14(24(26)27)16(19-12-18-15)22(4)11-10-21(2)3/h12-13H,5-11H2,1-4H3,(H,18,19,20)
InChIKeyABGGTOXCQRZUKC-UHFFFAOYSA-N
XLogP1.42
TPSA116.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.42
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-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3717283
ethyl 4-[[5-nitro-6-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3870364
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103079671
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
ethyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112856231
ethyl 4-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112862849
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 80943199
ethyl 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 62938971
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
CID 106918572
6-hydrazinyl-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 80914009
ethyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112862856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 3666516) is ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncnc(N(C)CCN(C)C)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ABGGTOXCQRZUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O4/c1-5-28-17(25)23-8-6-13(7-9-23)20-15-14(24(26)27)16(19-12-18-15)22(4)11-10-21(2)3/h12-13H,5-11H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3666516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).