N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine

C9H9N5O3S — CID 22531713

IUPACN-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESCCOc1ncnc(Nc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O3S/c1-2-17-8-6(14(15)16)7(11-5-12-8)13-9-10-3-4-18-9/h3-5H,2H2,1H3,(H,10,11,12,13)
InChIKeyVLNYCAWMTAZZKX-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.98
Rot. Bonds5

About N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine

N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine (PubChem CID 22531713) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
PubChem CID22531713
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC NameN-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESCCOc1ncnc(Nc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O3S/c1-2-17-8-6(14(15)16)7(11-5-12-8)13-9-10-3-4-18-9/h3-5H,2H2,1H3,(H,10,11,12,13)
InChIKeyVLNYCAWMTAZZKX-UHFFFAOYSA-N
XLogP1.98
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531681
6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
6-N-(2,4-dimethylphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23495422
6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23478973
6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531668
4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23491748
4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526939
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23483559
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526349
6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486597
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine (CID 22531713) is N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine is CCOc1ncnc(Nc2nccs2)c1[N+](=O)[O-].
What is the InChIKey of N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine?
The InChIKey is VLNYCAWMTAZZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c1-2-17-8-6(14(15)16)7(11-5-12-8)13-9-10-3-4-18-9/h3-5H,2H2,1H3,(H,10,11,12,13).
What are the key properties of N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine?
N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine has a molecular weight of 267.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 22531713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).