4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

C21H20N4S — CID 28852465

IUPAC4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESCCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N)cc4)c23)cc1
InChIInChI=1S/C21H20N4S/c1-3-14-4-6-15(7-5-14)18-13(2)26-21-19(18)20(23-12-24-21)25-17-10-8-16(22)9-11-17/h4-12H,3,22H2,1-2H3,(H,23,24,25)
InChIKeyWPMNFNADJLWVSW-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.55
Rot. Bonds4

About 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine

4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 28852465) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
PubChem CID28852465
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
SMILESCCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N)cc4)c23)cc1
InChIInChI=1S/C21H20N4S/c1-3-14-4-6-15(7-5-14)18-13(2)26-21-19(18)20(23-12-24-21)25-17-10-8-16(22)9-11-17/h4-12H,3,22H2,1-2H3,(H,23,24,25)
InChIKeyWPMNFNADJLWVSW-UHFFFAOYSA-N
XLogP5.55
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850735
4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 21012140
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 21009360
N-(4-tert-butylphenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21011069
N-(3,4-dimethylphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009720
4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 21009309
5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851
[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
CID 21012084
N-(3,4-diethoxyphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28505229
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
4-N-(4-ethylphenyl)-6-N-(4-methylphenyl)pyrimidine-4,5,6-triamine
CID 22544339

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine (CID 28852465) is 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is CCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N)cc4)c23)cc1.
What is the InChIKey of 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is WPMNFNADJLWVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-3-14-4-6-15(7-5-14)18-13(2)26-21-19(18)20(23-12-24-21)25-17-10-8-16(22)9-11-17/h4-12H,3,22H2,1-2H3,(H,23,24,25).
What are the key properties of 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine?
4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 360.49 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 28852465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).