N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride

C19H15ClN4O2S — CID 44635775

IUPACN-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCc1ccc(Nc2ncnc3scc(-c4cccc([N+](=O)[O-])c4)c23)cc1.Cl
InChIInChI=1S/C19H14N4O2S.ClH/c1-12-5-7-14(8-6-12)22-18-17-16(10-26-19(17)21-11-20-18)13-3-2-4-15(9-13)23(24)25;/h2-11H,1H3,(H,20,21,22);1H
InChIKeyNGZOICOSGAJKCC-UHFFFAOYSA-N
MW398.88 g/mol
LogP5.74
Rot. Bonds4

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

N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44635775) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID44635775
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC NameN-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCc1ccc(Nc2ncnc3scc(-c4cccc([N+](=O)[O-])c4)c23)cc1.Cl
InChIInChI=1S/C19H14N4O2S.ClH/c1-12-5-7-14(8-6-12)22-18-17-16(10-26-19(17)21-11-20-18)13-3-2-4-15(9-13)23(24)25;/h2-11H,1H3,(H,20,21,22);1H
InChIKeyNGZOICOSGAJKCC-UHFFFAOYSA-N
XLogP5.74
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.88
LogP ≤ 55.74
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

4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850524
4-[[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 28850520
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
N-(4-methylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 21011783
5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010769
N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011857
5-(3,4-dimethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010530
5-(3,4-dimethylphenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7673774
5-(3,4-dimethylphenyl)-N-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635985
5-(4-methylphenyl)-N-(3-phenoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2391301
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635991

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride (CID 44635775) is N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride is Cc1ccc(Nc2ncnc3scc(-c4cccc([N+](=O)[O-])c4)c23)cc1.Cl.
What is the InChIKey of N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is NGZOICOSGAJKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S.ClH/c1-12-5-7-14(8-6-12)22-18-17-16(10-26-19(17)21-11-20-18)13-3-2-4-15(9-13)23(24)25;/h2-11H,1H3,(H,20,21,22);1H.
What are the key properties of N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 398.88 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44635775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).