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

C15H19N7O5 — CID 23479079

IUPACethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3cc(C)on3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N7O5/c1-3-26-15(23)21-6-4-20(5-7-21)14-12(22(24)25)13(16-9-17-14)18-11-8-10(2)27-19-11/h8-9H,3-7H2,1-2H3,(H,16,17,18,19)
InChIKeyCGUFUUYHNUODDI-UHFFFAOYSA-N
MW377.36 g/mol
LogP1.70
Rot. Bonds5

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

ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 23479079) has the molecular formula C15H19N7O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID23479079
Molecular FormulaC15H19N7O5
Molecular Weight377.36 g/mol
Exact Mass377.14
IUPAC Nameethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc(Nc3cc(C)on3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N7O5/c1-3-26-15(23)21-6-4-20(5-7-21)14-12(22(24)25)13(16-9-17-14)18-11-8-10(2)27-19-11/h8-9H,3-7H2,1-2H3,(H,16,17,18,19)
InChIKeyCGUFUUYHNUODDI-UHFFFAOYSA-N
XLogP1.70
TPSA139.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.70
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'}

Analyze ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[5-amino-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 22540622
5-methyl-N-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23478920
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-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874
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 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3717283
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate (CID 23479079) is ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc(Nc3cc(C)on3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is CGUFUUYHNUODDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O5/c1-3-26-15(23)21-6-4-20(5-7-21)14-12(22(24)25)13(16-9-17-14)18-11-8-10(2)27-19-11/h8-9H,3-7H2,1-2H3,(H,16,17,18,19).
What are the key properties of ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23479079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).