6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine

C19H23N5O2 — CID 23487881

IUPAC6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCNc1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H23N5O2/c1-2-10-20-18-17(24(25)26)19(22-14-21-18)23-11-8-16(9-12-23)13-15-6-4-3-5-7-15/h2-7,14,16H,1,8-13H2,(H,20,21,22)
InChIKeyZRJSPIMNUDXVMT-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.44
Rot. Bonds7

About 6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine

6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine (PubChem CID 23487881) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
PubChem CID23487881
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
SMILESC=CCNc1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H23N5O2/c1-2-10-20-18-17(24(25)26)19(22-14-21-18)23-11-8-16(9-12-23)13-15-6-4-3-5-7-15/h2-7,14,16H,1,8-13H2,(H,20,21,22)
InChIKeyZRJSPIMNUDXVMT-UHFFFAOYSA-N
XLogP3.44
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
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
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
6-(4-ethylpiperazin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487875
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
3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23491346
6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487885

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine (CID 23487881) is 6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine is C=CCNc1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
The InChIKey is ZRJSPIMNUDXVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-2-10-20-18-17(24(25)26)19(22-14-21-18)23-11-8-16(9-12-23)13-15-6-4-3-5-7-15/h2-7,14,16H,1,8-13H2,(H,20,21,22).
What are the key properties of 6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine?
6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine has a molecular weight of 353.43 g/mol, XLogP of 3.44, 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)-5-nitro-N-prop-2-enylpyrimidin-4-amine is sourced from PubChem (CID 23487881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).