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

C16H14N6O5 — CID 23478991

IUPACmethyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3cc(C)on3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N6O5/c1-9-7-12(21-27-9)20-15-13(22(24)25)14(17-8-18-15)19-11-5-3-10(4-6-11)16(23)26-2/h3-8H,1-2H3,(H2,17,18,19,20,21)
InChIKeyKINPKSSNQKRBHS-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.96
Rot. Bonds6

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

methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23478991) has the molecular formula C16H14N6O5 and a molecular weight of 370.33 g/mol. Its IUPAC name is methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23478991
Molecular FormulaC16H14N6O5
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Namemethyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3cc(C)on3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N6O5/c1-9-7-12(21-27-9)20-15-13(22(24)25)14(17-8-18-15)19-11-5-3-10(4-6-11)16(23)26-2/h3-8H,1-2H3,(H2,17,18,19,20,21)
InChIKeyKINPKSSNQKRBHS-UHFFFAOYSA-N
XLogP2.96
TPSA145.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
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 methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478992
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23478869
methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533762
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
6-N-(3-chloro-4-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478884
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479009
methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533710
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (CID 23478991) is methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Nc3cc(C)on3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is KINPKSSNQKRBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5/c1-9-7-12(21-27-9)20-15-13(22(24)25)14(17-8-18-15)19-11-5-3-10(4-6-11)16(23)26-2/h3-8H,1-2H3,(H2,17,18,19,20,21).
What are the key properties of methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 370.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23478991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).