6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine

C22H21Cl2N5O2 — CID 23491413

IUPAC6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cc2Cl)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H21Cl2N5O2/c23-17-6-7-19(18(24)13-17)27-21-20(29(30)31)22(26-14-25-21)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,25,26,27)
InChIKeyAKSXTRSPHSYHMX-UHFFFAOYSA-N
MW458.35 g/mol
LogP5.89
Rot. Bonds6

About 6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine

6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine (PubChem CID 23491413) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
PubChem CID23491413
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC Name6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cc2Cl)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H21Cl2N5O2/c23-17-6-7-19(18(24)13-17)27-21-20(29(30)31)22(26-14-25-21)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,25,26,27)
InChIKeyAKSXTRSPHSYHMX-UHFFFAOYSA-N
XLogP5.89
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.89
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-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23491398
6-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)-5-nitropyrimidin-4-amine
CID 23491479
6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23491468
6-(4-benzylpiperidin-1-yl)-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 23491395
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 23491364
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482837
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine (CID 23491413) is 6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(Cl)cc2Cl)ncnc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine?
The InChIKey is AKSXTRSPHSYHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c23-17-6-7-19(18(24)13-17)27-21-20(29(30)31)22(26-14-25-21)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,25,26,27).
What are the key properties of 6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine?
6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine has a molecular weight of 458.35 g/mol, XLogP of 5.89, 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-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).