1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C22H27N5O4 — CID 141107687

IUPAC1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Nc3ccc(C4CCCCC4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N5O4/c28-22(29)17-10-12-26(13-11-17)21-19(27(30)31)20(23-14-24-21)25-18-8-6-16(7-9-18)15-4-2-1-3-5-15/h6-9,14-15,17H,1-5,10-13H2,(H,28,29)(H,23,24,25)
InChIKeyNCYRKTCTIJBORQ-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.48
Rot. Bonds6

About 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 141107687) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID141107687
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(Nc3ccc(C4CCCCC4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N5O4/c28-22(29)17-10-12-26(13-11-17)21-19(27(30)31)20(23-14-24-21)25-18-8-6-16(7-9-18)15-4-2-1-3-5-15/h6-9,14-15,17H,1-5,10-13H2,(H,28,29)(H,23,24,25)
InChIKeyNCYRKTCTIJBORQ-UHFFFAOYSA-N
XLogP4.48
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22533896
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128
methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 22538532
1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22534593
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 69377070

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 141107687) is 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(Nc3ccc(C4CCCCC4)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is NCYRKTCTIJBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c28-22(29)17-10-12-26(13-11-17)21-19(27(30)31)20(23-14-24-21)25-18-8-6-16(7-9-18)15-4-2-1-3-5-15/h6-9,14-15,17H,1-5,10-13H2,(H,28,29)(H,23,24,25).
What are the key properties of 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 141107687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).