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

C31H49N5O4 — CID 23494488

IUPAC2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C31H49N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-29-28(36(38)39)30(34-24-33-29)35-27-20-18-26(19-21-27)31(37)40-23-25(2)3/h18-21,24-25H,4-17,22-23H2,1-3H3,(H2,32,33,34,35)
InChIKeyNOQSPWPQXGPCPX-UHFFFAOYSA-N
MW555.76 g/mol
LogP8.83
Rot. Bonds22

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

2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23494488) has the molecular formula C31H49N5O4 and a molecular weight of 555.76 g/mol. Its IUPAC name is 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23494488
Molecular FormulaC31H49N5O4
Molecular Weight555.76 g/mol
Exact Mass555.38
IUPAC Name2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C31H49N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-29-28(36(38)39)30(34-24-33-29)35-27-20-18-26(19-21-27)31(37)40-23-25(2)3/h18-21,24-25H,4-17,22-23H2,1-3H3,(H2,32,33,34,35)
InChIKeyNOQSPWPQXGPCPX-UHFFFAOYSA-N
XLogP8.83
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[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-[[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
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528930
2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478992
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
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 23494488) is 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate is CCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is NOQSPWPQXGPCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-29-28(36(38)39)30(34-24-33-29)35-27-20-18-26(19-21-27)31(37)40-23-25(2)3/h18-21,24-25H,4-17,22-23H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 555.76 g/mol, XLogP of 8.83, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23494488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).