N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine

C16H19N5O2 — CID 23489359

IUPACN-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
SMILESCN(c1ccccc1)c1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2/c1-19(13-8-4-2-5-9-13)15-14(21(22)23)16(18-12-17-15)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
InChIKeyPNZAGIDXRWCOMX-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.14
Rot. Bonds4

About N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine

N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 23489359) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
PubChem CID23489359
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
SMILESCN(c1ccccc1)c1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O2/c1-19(13-8-4-2-5-9-13)15-14(21(22)23)16(18-12-17-15)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
InChIKeyPNZAGIDXRWCOMX-UHFFFAOYSA-N
XLogP3.14
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
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

N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713
2-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,1-diphenylhydrazine
CID 23489744
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477
6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
CID 23489696
N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 3747551
ethyl 4-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23478357
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
1-[6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489699
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-nitro-6-piperidin-1-ylpyrimidine
CID 3555499
N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
ethyl 1-[5-nitro-6-(N-pentan-2-ylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 91336843

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine (CID 23489359) is N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine is CN(c1ccccc1)c1ncnc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine?
The InChIKey is PNZAGIDXRWCOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-19(13-8-4-2-5-9-13)15-14(21(22)23)16(18-12-17-15)20-10-6-3-7-11-20/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3.
What are the key properties of N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine?
N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 313.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 23489359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).