N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C23H25N5O2 — CID 23488078

IUPACN-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N5O2/c29-28(30)21-22(24-16-20-9-5-2-6-10-20)25-17-26-23(21)27-13-11-19(12-14-27)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,24,25,26)
InChIKeyOEVOWVLJSYVCEW-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.46
Rot. Bonds7

About N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23488078) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23488078
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC NameN-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H25N5O2/c29-28(30)21-22(24-16-20-9-5-2-6-10-20)25-17-26-23(21)27-13-11-19(12-14-27)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,24,25,26)
InChIKeyOEVOWVLJSYVCEW-UHFFFAOYSA-N
XLogP4.46
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487881
1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 23491364
6-(4-benzylpiperidin-1-yl)-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 23491395
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482837
6-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)-5-nitropyrimidin-4-amine
CID 23491479
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23491398
6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 23491413
N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide
CID 23491433
6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23491468
methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
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 N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23488078) is N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccccc2)ncnc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is OEVOWVLJSYVCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c29-28(30)21-22(24-16-20-9-5-2-6-10-20)25-17-26-23(21)27-13-11-19(12-14-27)15-18-7-3-1-4-8-18/h1-10,17,19H,11-16H2,(H,24,25,26).
What are the key properties of N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 403.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23488078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).