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

C23H23N5O4 — CID 22534593

IUPAC1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23N5O4/c29-23(30)18-11-13-27(14-12-18)22-20(28(31)32)21(24-15-25-22)26-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2,(H,29,30)(H,24,25,26)
InChIKeyVPOMMNPQVVINNS-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.89
Rot. Bonds7

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

1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22534593) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22534593
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23N5O4/c29-23(30)18-11-13-27(14-12-18)22-20(28(31)32)21(24-15-25-22)26-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2,(H,29,30)(H,24,25,26)
InChIKeyVPOMMNPQVVINNS-UHFFFAOYSA-N
XLogP3.89
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.89
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-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22537017
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
6-(4-methylpiperidin-1-yl)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23492263
1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 69377070
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23487634
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22536380
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
6-morpholin-4-yl-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23489551
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
CID 112725358

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22534593) is 1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(NC(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is VPOMMNPQVVINNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c29-23(30)18-11-13-27(14-12-18)22-20(28(31)32)21(24-15-25-22)26-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2,(H,29,30)(H,24,25,26).
What are the key properties of 1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 433.47 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22534593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).