N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine

C18H23N5O2 — CID 3847713

IUPACN-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
SMILESCN(CCc1ccccc1)c1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O2/c1-21(13-10-15-8-4-2-5-9-15)17-16(23(24)25)18(20-14-19-17)22-11-6-3-7-12-22/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3
InChIKeyDQIUMWZFTTVKKR-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.05
Rot. Bonds6

About N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine

N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine (PubChem CID 3847713) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
PubChem CID3847713
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
SMILESCN(CCc1ccccc1)c1ncnc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O2/c1-21(13-10-15-8-4-2-5-9-15)17-16(23(24)25)18(20-14-19-17)22-11-6-3-7-12-22/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3
InChIKeyDQIUMWZFTTVKKR-UHFFFAOYSA-N
XLogP3.05
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.05
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

6-(azepan-1-yl)-N-butyl-N-methyl-5-nitropyrimidin-4-amine
CID 23489696
N-methyl-5-nitro-N-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 23489359
N-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 3747551
6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 3402502
N-benzyl-N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23477954
1-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23491857
N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23489511
N-methyl-N-(1-methylpiperidin-4-yl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489477
tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 3604332
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine
CID 23478091
6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine
CID 22539519

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine (CID 3847713) is N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine is CN(CCc1ccccc1)c1ncnc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine?
The InChIKey is DQIUMWZFTTVKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-21(13-10-15-8-4-2-5-9-15)17-16(23(24)25)18(20-14-19-17)22-11-6-3-7-12-22/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3.
What are the key properties of N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine?
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine has a molecular weight of 341.42 g/mol, XLogP of 3.05, 6 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-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 3847713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).