5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

C12H8N4O2S — CID 59794248

IUPAC5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2scc(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C12H8N4O2S/c13-11-10-9(5-19-12(10)15-6-14-11)7-1-3-8(4-2-7)16(17)18/h1-6H,(H2,13,14,15)
InChIKeyVZCWJPQAZHGISU-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.85
Rot. Bonds2

About 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine

5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 59794248) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID59794248
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2scc(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C12H8N4O2S/c13-11-10-9(5-19-12(10)15-6-14-11)7-1-3-8(4-2-7)16(17)18/h1-6H,(H2,13,14,15)
InChIKeyVZCWJPQAZHGISU-UHFFFAOYSA-N
XLogP2.85
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28849118
(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol
CID 9280965
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(4-nitrophenyl)acetamide
CID 3487204
5-(4-amino-3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 69063251
4-(4-benzylpiperidin-1-yl)-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine
CID 118712225
5-(3-aminophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 46738571
5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010769
4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850524
5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 40773451
N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 5193732
4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine
CID 17429787
5-(3-bromophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 118855835

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 59794248) is 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is Nc1ncnc2scc(-c3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VZCWJPQAZHGISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c13-11-10-9(5-19-12(10)15-6-14-11)7-1-3-8(4-2-7)16(17)18/h1-6H,(H2,13,14,15).
What are the key properties of 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 272.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59794248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).