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

C21H19F2N5O4 — CID 22533876

IUPAC2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19F2N5O4/c1-12(2)10-32-21(29)13-3-6-15(7-4-13)26-19-18(28(30)31)20(25-11-24-19)27-17-9-14(22)5-8-16(17)23/h3-9,11-12H,10H2,1-2H3,(H2,24,25,26,27)
InChIKeyKZOMACHNOCZMQC-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.96
Rot. Bonds8

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

2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533876) has the molecular formula C21H19F2N5O4 and a molecular weight of 443.41 g/mol. Its IUPAC name is 2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22533876
Molecular FormulaC21H19F2N5O4
Molecular Weight443.41 g/mol
Exact Mass443.14
IUPAC Name2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19F2N5O4/c1-12(2)10-32-21(29)13-3-6-15(7-4-13)26-19-18(28(30)31)20(25-11-24-19)27-17-9-14(22)5-8-16(17)23/h3-9,11-12H,10H2,1-2H3,(H2,24,25,26,27)
InChIKeyKZOMACHNOCZMQC-UHFFFAOYSA-N
XLogP4.96
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
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
N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538124
2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494967
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-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478992
2-methylpropyl 4-[[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19148993
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-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533876) is 2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate is CC(C)COC(=O)c1ccc(Nc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is KZOMACHNOCZMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O4/c1-12(2)10-32-21(29)13-3-6-15(7-4-13)26-19-18(28(30)31)20(25-11-24-19)27-17-9-14(22)5-8-16(17)23/h3-9,11-12H,10H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 443.41 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).