ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

C17H21N7O4 — CID 22527192

IUPACethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N7O4/c1-3-28-17(25)23-9-7-22(8-10-23)16-13(24(26)27)15(19-11-20-16)21-14-12(2)5-4-6-18-14/h4-6,11H,3,7-10H2,1-2H3,(H,18,19,20,21)
InChIKeyWFASEIYQRIYXRU-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.11
Rot. Bonds5

About ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 22527192) has the molecular formula C17H21N7O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID22527192
Molecular FormulaC17H21N7O4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Nameethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N7O4/c1-3-28-17(25)23-9-7-22(8-10-23)16-13(24(26)27)15(19-11-20-16)21-14-12(2)5-4-6-18-14/h4-6,11H,3,7-10H2,1-2H3,(H,18,19,20,21)
InChIKeyWFASEIYQRIYXRU-UHFFFAOYSA-N
XLogP2.11
TPSA126.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.11
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-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874
ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23479079
ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23480732
ethyl 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22530619
ethyl 4-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 23481646
ethyl 4-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22535237
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23478357
ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 23490593
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486
6-N-methyl-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23486915
ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3717283

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (CID 22527192) is ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WFASEIYQRIYXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O4/c1-3-28-17(25)23-9-7-22(8-10-23)16-13(24(26)27)15(19-11-20-16)21-14-12(2)5-4-6-18-14/h4-6,11H,3,7-10H2,1-2H3,(H,18,19,20,21).
What are the key properties of ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 22527192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).