ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

C19H22N6O6 — CID 22528874

IUPACethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ccccc3C(=O)OC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N6O6/c1-3-31-19(27)24-10-8-23(9-11-24)17-15(25(28)29)16(20-12-21-17)22-14-7-5-4-6-13(14)18(26)30-2/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyQYRSZXPANVOFAY-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 22528874) has the molecular formula C19H22N6O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID22528874
Molecular FormulaC19H22N6O6
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC Nameethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ccccc3C(=O)OC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N6O6/c1-3-31-19(27)24-10-8-23(9-11-24)17-15(25(28)29)16(20-12-21-17)22-14-7-5-4-6-13(14)18(26)30-2/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyQYRSZXPANVOFAY-UHFFFAOYSA-N
XLogP2.19
TPSA140.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.19
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 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
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
CID 23489555
ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22527192
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-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23479079
ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23478357
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (CID 22528874) is ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Nc3ccccc3C(=O)OC)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is QYRSZXPANVOFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O6/c1-3-31-19(27)24-10-8-23(9-11-24)17-15(25(28)29)16(20-12-21-17)22-14-7-5-4-6-13(14)18(26)30-2/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 430.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 22528874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).