2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate

C18H22N4O5 — CID 22533848

IUPAC2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O5/c1-11(2)9-26-18(23)13-5-7-14(8-6-13)21-16-15(22(24)25)17(20-10-19-16)27-12(3)4/h5-8,10-12H,9H2,1-4H3,(H,19,20,21)
InChIKeyAVZLVTCGFCMTJR-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.73
Rot. Bonds8

About 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate

2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate (PubChem CID 22533848) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
PubChem CID22533848
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O5/c1-11(2)9-26-18(23)13-5-7-14(8-6-13)21-16-15(22(24)25)17(20-10-19-16)27-12(3)4/h5-8,10-12H,9H2,1-4H3,(H,19,20,21)
InChIKeyAVZLVTCGFCMTJR-UHFFFAOYSA-N
XLogP3.73
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
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'}

Analyze 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
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-[[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
N-(4-bromophenyl)-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22533101
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
CID 135585660
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-propan-2-yloxypyrimidin-4-yl)amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate (CID 22533848) is 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate is CC(C)COC(=O)c1ccc(Nc2ncnc(OC(C)C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate?
The InChIKey is AVZLVTCGFCMTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-11(2)9-26-18(23)13-5-7-14(8-6-13)21-16-15(22(24)25)17(20-10-19-16)27-12(3)4/h5-8,10-12H,9H2,1-4H3,(H,19,20,21).
What are the key properties of 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate?
2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate has a molecular weight of 374.40 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 22533848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).