1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C21H25N5O6 — CID 22533896

IUPAC1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N5O6/c1-13(2)11-32-21(29)15-3-5-16(6-4-15)24-18-17(26(30)31)19(23-12-22-18)25-9-7-14(8-10-25)20(27)28/h3-6,12-14H,7-11H2,1-2H3,(H,27,28)(H,22,23,24)
InChIKeyWEBBUUWDRSGMBC-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.24
Rot. Bonds8

About 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22533896) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22533896
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(C)COC(=O)c1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N5O6/c1-13(2)11-32-21(29)15-3-5-16(6-4-15)24-18-17(26(30)31)19(23-12-22-18)25-9-7-14(8-10-25)20(27)28/h3-6,12-14H,7-11H2,1-2H3,(H,27,28)(H,22,23,24)
InChIKeyWEBBUUWDRSGMBC-UHFFFAOYSA-N
XLogP3.24
TPSA147.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
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
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22533896) is 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is CC(C)COC(=O)c1ccc(Nc2ncnc(N3CCC(C(=O)O)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is WEBBUUWDRSGMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-13(2)11-32-21(29)15-3-5-16(6-4-15)24-18-17(26(30)31)19(23-12-22-18)25-9-7-14(8-10-25)20(27)28/h3-6,12-14H,7-11H2,1-2H3,(H,27,28)(H,22,23,24).
What are the key properties of 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 443.46 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22533896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).