N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine

C13H17N7O2S — CID 133481384

IUPACN-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NC2CCN(c3ncc([N+](=O)[O-])c(N)n3)CC2)n1
InChIInChI=1S/C13H17N7O2S/c1-8-7-23-13(16-8)17-9-2-4-19(5-3-9)12-15-6-10(20(21)22)11(14)18-12/h6-7,9H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyPANSOVYBYFEAIY-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.81
Rot. Bonds4

About N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine

N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 133481384) has the molecular formula C13H17N7O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID133481384
Molecular FormulaC13H17N7O2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC NameN-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NC2CCN(c3ncc([N+](=O)[O-])c(N)n3)CC2)n1
InChIInChI=1S/C13H17N7O2S/c1-8-7-23-13(16-8)17-9-2-4-19(5-3-9)12-15-6-10(20(21)22)11(14)18-12/h6-7,9H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyPANSOVYBYFEAIY-UHFFFAOYSA-N
XLogP1.81
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 133481351
N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 133481326
5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491
[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]methanol
CID 47281088
N-cyclopentyl-4-methyl-1,3-thiazol-2-amine;molecular hydrogen
CID 142956868
1-(4-amino-5-nitropyrimidin-2-yl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 133277441
4-methyl-N-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)-1,3-thiazol-2-amine
CID 127896861
2-[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 129378362
N-cyclohexyl-4-methyl-1,3-thiazol-2-amine;molecular hydrogen
CID 143290399
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitropyrimidin-4-amine
CID 133363804
[1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504541

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine (CID 133481384) is N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NC2CCN(c3ncc([N+](=O)[O-])c(N)n3)CC2)n1.
What is the InChIKey of N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is PANSOVYBYFEAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O2S/c1-8-7-23-13(16-8)17-9-2-4-19(5-3-9)12-15-6-10(20(21)22)11(14)18-12/h6-7,9H,2-5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine?
N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 335.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 133481384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).