iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine

C14H21IN8O2 — CID 159058612

IUPACiodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine
SMILESCI.Cc1nc(Nc2nc(N3CCC(C)CC3)ncc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C13H18N8O2.CH3I/c1-8-3-5-20(6-4-8)13-14-7-10(21(22)23)11(17-13)16-12-15-9(2)18-19-12;1-2/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17,18,19);1H3
InChIKeyJYEHCMBGBDJLJM-UHFFFAOYSA-N
MW460.28 g/mol
LogP2.84
Rot. Bonds4

About iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine

iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine (PubChem CID 159058612) has the molecular formula C14H21IN8O2 and a molecular weight of 460.28 g/mol. Its IUPAC name is iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Nameiodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine
PubChem CID159058612
Molecular FormulaC14H21IN8O2
Molecular Weight460.28 g/mol
Exact Mass460.08
IUPAC Nameiodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine
SMILESCI.Cc1nc(Nc2nc(N3CCC(C)CC3)ncc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C13H18N8O2.CH3I/c1-8-3-5-20(6-4-8)13-14-7-10(21(22)23)11(17-13)16-12-15-9(2)18-19-12;1-2/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17,18,19);1H3
InChIKeyJYEHCMBGBDJLJM-UHFFFAOYSA-N
XLogP2.84
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-4-amine
CID 158176837
[1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504541
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 58638538
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine
CID 133363804
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
CID 106193947
1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-3-ol
CID 134010437
1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 122051004
[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]methanol
CID 47281088
N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 133481384
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491

Frequently Asked Questions

What is the IUPAC name of iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine (CID 159058612) is iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine is CI.Cc1nc(Nc2nc(N3CCC(C)CC3)ncc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine?
The InChIKey is JYEHCMBGBDJLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O2.CH3I/c1-8-3-5-20(6-4-8)13-14-7-10(21(22)23)11(17-13)16-12-15-9(2)18-19-12;1-2/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17,18,19);1H3.
What are the key properties of iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine?
iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine has a molecular weight of 460.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 159058612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).