ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

C19H24N6O4 — CID 23478357

IUPACethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(N(CC)c3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N6O4/c1-3-24(15-8-6-5-7-9-15)18-16(25(27)28)17(20-14-21-18)22-10-12-23(13-11-22)19(26)29-4-2/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyOWRRRHJNVISIHE-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.82
Rot. Bonds6

About ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 23478357) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID23478357
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Nameethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(N(CC)c3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N6O4/c1-3-24(15-8-6-5-7-9-15)18-16(25(27)28)17(20-14-21-18)22-10-12-23(13-11-22)19(26)29-4-2/h5-9,14H,3-4,10-13H2,1-2H3
InChIKeyOWRRRHJNVISIHE-UHFFFAOYSA-N
XLogP2.82
TPSA104.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine
CID 23478372
ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874
ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22527192
N-ethyl-N-naphthalen-1-yl-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484369
ethyl 1-[6-[N-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 67117437
ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 91336843
N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 23489359
ethyl 2-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]acetate
CID 5154434
6-(4-benzhydrylpiperazin-1-yl)-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484375
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (CID 23478357) is ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(N(CC)c3ccccc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OWRRRHJNVISIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-3-24(15-8-6-5-7-9-15)18-16(25(27)28)17(20-14-21-18)22-10-12-23(13-11-22)19(26)29-4-2/h5-9,14H,3-4,10-13H2,1-2H3.
What are the key properties of ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23478357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).