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

C19H20N6O5 — CID 23478992

IUPAC2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCc1cc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2[N+](=O)[O-])no1
InChIInChI=1S/C19H20N6O5/c1-11(2)9-29-19(26)13-4-6-14(7-5-13)22-17-16(25(27)28)18(21-10-20-17)23-15-8-12(3)30-24-15/h4-8,10-11H,9H2,1-3H3,(H2,20,21,22,23,24)
InChIKeyZFYKYTKSTHGXKI-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.98
Rot. Bonds8

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

2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23478992) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23478992
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Name2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCc1cc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2[N+](=O)[O-])no1
InChIInChI=1S/C19H20N6O5/c1-11(2)9-29-19(26)13-4-6-14(7-5-13)22-17-16(25(27)28)18(21-10-20-17)23-15-8-12(3)30-24-15/h4-8,10-11H,9H2,1-3H3,(H2,20,21,22,23,24)
InChIKeyZFYKYTKSTHGXKI-UHFFFAOYSA-N
XLogP3.98
TPSA145.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.98
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 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478991
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
2-methylpropyl 4-[[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278
2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22533848
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494967
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494488
2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533821

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (CID 23478992) is 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is Cc1cc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2[N+](=O)[O-])no1.
What is the InChIKey of 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is ZFYKYTKSTHGXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5/c1-11(2)9-29-19(26)13-4-6-14(7-5-13)22-17-16(25(27)28)18(21-10-20-17)23-15-8-12(3)30-24-15/h4-8,10-11H,9H2,1-3H3,(H2,20,21,22,23,24).
What are the key properties of 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 412.41 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23478992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).