4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

C18H13N5O2S — CID 28850524

IUPAC4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ncnc3scc(-c4cccc([N+](=O)[O-])c4)c23)cc1
InChIInChI=1S/C18H13N5O2S/c19-12-4-6-13(7-5-12)22-17-16-15(9-26-18(16)21-10-20-17)11-2-1-3-14(8-11)23(24)25/h1-10H,19H2,(H,20,21,22)
InChIKeyFCABPDMZDWMDHR-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.59
Rot. Bonds4

About 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 28850524) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID28850524
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ncnc3scc(-c4cccc([N+](=O)[O-])c4)c23)cc1
InChIInChI=1S/C18H13N5O2S/c19-12-4-6-13(7-5-12)22-17-16-15(9-26-18(16)21-10-20-17)11-2-1-3-14(8-11)23(24)25/h1-10H,19H2,(H,20,21,22)
InChIKeyFCABPDMZDWMDHR-UHFFFAOYSA-N
XLogP4.59
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 28850520
N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635775
5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010530
4-nitro-2-[(Z)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenolate
CID 7735261
N-(3-fluoro-4-nitrophenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110499142
5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010769
5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 59794248
1-[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21009510
[4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
CID 112501316
4-(3-nitrophenoxy)-5-phenylthieno[2,3-d]pyrimidine
CID 17429787
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
N-(3-bromophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 21010054

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (CID 28850524) is 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is Nc1ccc(Nc2ncnc3scc(-c4cccc([N+](=O)[O-])c4)c23)cc1.
What is the InChIKey of 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is FCABPDMZDWMDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c19-12-4-6-13(7-5-12)22-17-16-15(9-26-18(16)21-10-20-17)11-2-1-3-14(8-11)23(24)25/h1-10H,19H2,(H,20,21,22).
What are the key properties of 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 363.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 28850524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).