2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate

C23H25N5O6 — CID 23494967

IUPAC2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOc1ccc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H25N5O6/c1-14(2)12-34-23(29)15-5-7-16(8-6-15)26-21-20(28(30)31)22(25-13-24-21)27-18-10-9-17(32-3)11-19(18)33-4/h5-11,13-14H,12H2,1-4H3,(H2,24,25,26,27)
InChIKeyLRBKSUGVOCTUGE-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.70
Rot. Bonds10

About 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23494967) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23494967
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOc1ccc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C23H25N5O6/c1-14(2)12-34-23(29)15-5-7-16(8-6-15)26-21-20(28(30)31)22(25-13-24-21)27-18-10-9-17(32-3)11-19(18)33-4/h5-11,13-14H,12H2,1-4H3,(H2,24,25,26,27)
InChIKeyLRBKSUGVOCTUGE-UHFFFAOYSA-N
XLogP4.70
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.70
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'}

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Related Compounds

2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
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-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478992
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
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 23494967) is 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate is COc1ccc(Nc2ncnc(Nc3ccc(C(=O)OCC(C)C)cc3)c2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is LRBKSUGVOCTUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-14(2)12-34-23(29)15-5-7-16(8-6-15)26-21-20(28(30)31)22(25-13-24-21)27-18-10-9-17(32-3)11-19(18)33-4/h5-11,13-14H,12H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 467.48 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23494967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).