6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine

C22H22ClN5O2 — CID 23491398

IUPAC6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22ClN5O2/c23-18-7-4-8-19(14-18)26-21-20(28(29)30)22(25-15-24-21)27-11-9-17(10-12-27)13-16-5-2-1-3-6-16/h1-8,14-15,17H,9-13H2,(H,24,25,26)
InChIKeyJZEAFMLRXHISAT-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.24
Rot. Bonds6

About 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine

6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine (PubChem CID 23491398) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
PubChem CID23491398
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22ClN5O2/c23-18-7-4-8-19(14-18)26-21-20(28(29)30)22(25-15-24-21)27-11-9-17(10-12-27)13-16-5-2-1-3-6-16/h1-8,14-15,17H,9-13H2,(H,24,25,26)
InChIKeyJZEAFMLRXHISAT-UHFFFAOYSA-N
XLogP5.24
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.24
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)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 23491413
1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 23491364
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482837
6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23491468
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
6-(4-benzylpiperidin-1-yl)-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 23491395
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
6-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)-5-nitropyrimidin-4-amine
CID 23491479
6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487881
N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide
CID 23491433
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine (CID 23491398) is 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine?
The InChIKey is JZEAFMLRXHISAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-18-7-4-8-19(14-18)26-21-20(28(29)30)22(25-15-24-21)27-11-9-17(10-12-27)13-16-5-2-1-3-6-16/h1-8,14-15,17H,9-13H2,(H,24,25,26).
What are the key properties of 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine?
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine has a molecular weight of 423.90 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).