ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

C18H20N6O6 — CID 23480732

IUPACethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20N6O6/c1-2-28-18(25)23-7-5-22(6-8-23)17-15(24(26)27)16(19-10-20-17)21-12-3-4-13-14(9-12)30-11-29-13/h3-4,9-10H,2,5-8,11H2,1H3,(H,19,20,21)
InChIKeyZGQSRRIQKGUBAQ-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.14
Rot. Bonds5

About ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 23480732) has the molecular formula C18H20N6O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID23480732
Molecular FormulaC18H20N6O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Nameethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20N6O6/c1-2-28-18(25)23-7-5-22(6-8-23)17-15(24(26)27)16(19-10-20-17)21-12-3-4-13-14(9-12)30-11-29-13/h3-4,9-10H,2,5-8,11H2,1H3,(H,19,20,21)
InChIKeyZGQSRRIQKGUBAQ-UHFFFAOYSA-N
XLogP2.14
TPSA132.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.14
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 4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22530619
ethyl 1-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23480585
ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23479079
ethyl 1-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494297
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
methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533766
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22530594
ethyl 4-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 22542674
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486620
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531857

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (CID 23480732) is ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZGQSRRIQKGUBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O6/c1-2-28-18(25)23-7-5-22(6-8-23)17-15(24(26)27)16(19-10-20-17)21-12-3-4-13-14(9-12)30-11-29-13/h3-4,9-10H,2,5-8,11H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 416.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23480732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).