N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine

C11H12N4O3S — CID 80873175

IUPACN-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
SMILESCCNc1ncnc(OCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c1-2-12-10-9(15(16)17)11(14-7-13-10)18-6-8-4-3-5-19-8/h3-5,7H,2,6H2,1H3,(H,12,13,14)
InChIKeyNHGWWIPFYYIDKK-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.46
Rot. Bonds6

About N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine

N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine (PubChem CID 80873175) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
PubChem CID80873175
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC NameN-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
SMILESCCNc1ncnc(OCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c1-2-12-10-9(15(16)17)11(14-7-13-10)18-6-8-4-3-5-19-8/h3-5,7H,2,6H2,1H3,(H,12,13,14)
InChIKeyNHGWWIPFYYIDKK-UHFFFAOYSA-N
XLogP2.46
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 22539115
N-ethyl-2-nitro-3-(thiophen-2-ylmethoxy)aniline
CID 80872815
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
6-(2-ethoxyethoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80858662
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165
5-methyl-N-propyl-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
CID 80872234
N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
CID 80882486
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
N-ethyl-6-[3-(2-methoxyethoxy)propoxy]-5-nitropyrimidin-4-amine
CID 103408213
N-ethyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
CID 80859792

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine (CID 80873175) is N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine is CCNc1ncnc(OCc2cccs2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine?
The InChIKey is NHGWWIPFYYIDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-2-12-10-9(15(16)17)11(14-7-13-10)18-6-8-4-3-5-19-8/h3-5,7H,2,6H2,1H3,(H,12,13,14).
What are the key properties of N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine?
N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine has a molecular weight of 280.31 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine is sourced from PubChem (CID 80873175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).