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

C24H27N5O2 — CID 23482837

IUPAC6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
SMILESCCc1ccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H27N5O2/c1-2-18-8-10-21(11-9-18)27-23-22(29(30)31)24(26-17-25-23)28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,17,20H,2,12-16H2,1H3,(H,25,26,27)
InChIKeyMSSSOUAMUWTOSK-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.15
Rot. Bonds7

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

6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23482837) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
PubChem CID23482837
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
SMILESCCc1ccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H27N5O2/c1-2-18-8-10-21(11-9-18)27-23-22(29(30)31)24(26-17-25-23)28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,17,20H,2,12-16H2,1H3,(H,25,26,27)
InChIKeyMSSSOUAMUWTOSK-UHFFFAOYSA-N
XLogP5.15
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.15
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

1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 23491364
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23491398
6-(4-benzylpiperidin-1-yl)-4-N-(4-ethylphenyl)pyrimidine-4,5-diamine
CID 22544274
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
6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 23491413
6-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)-5-nitropyrimidin-4-amine
CID 23491479
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482894
6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487881
6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23491468
N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide
CID 23491433
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine (CID 23482837) is 6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine is CCc1ccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is MSSSOUAMUWTOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-2-18-8-10-21(11-9-18)27-23-22(29(30)31)24(26-17-25-23)28-14-12-20(13-15-28)16-19-6-4-3-5-7-19/h3-11,17,20H,2,12-16H2,1H3,(H,25,26,27).
What are the key properties of 6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine?
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 417.51 g/mol, XLogP of 5.15, 7 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-(4-ethylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23482837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).