2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate

C15H16N4O5 — CID 135585660

IUPAC2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2nc[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O5/c1-9(2)7-24-15(21)10-3-5-11(6-4-10)18-13-12(19(22)23)14(20)17-8-16-13/h3-6,8-9H,7H2,1-2H3,(H2,16,17,18,20)
InChIKeySEFDQYYGDVNFNE-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.23
Rot. Bonds6

About 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate

2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate (PubChem CID 135585660) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
PubChem CID135585660
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2nc[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O5/c1-9(2)7-24-15(21)10-3-5-11(6-4-10)18-13-12(19(22)23)14(20)17-8-16-13/h3-6,8-9H,7H2,1-2H3,(H2,16,17,18,20)
InChIKeySEFDQYYGDVNFNE-UHFFFAOYSA-N
XLogP2.23
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
2-methylpropyl 4-[[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
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-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478992
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
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-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494967

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate (CID 135585660) is 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate is CC(C)COC(=O)c1ccc(Nc2nc[nH]c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate?
The InChIKey is SEFDQYYGDVNFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9(2)7-24-15(21)10-3-5-11(6-4-10)18-13-12(19(22)23)14(20)17-8-16-13/h3-6,8-9H,7H2,1-2H3,(H2,16,17,18,20).
What are the key properties of 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate?
2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate has a molecular weight of 332.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 135585660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).