4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione

C26H20N4S2 — CID 3004426

IUPAC4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione
SMILESCc1ccc(-c2cc(=S)n(-c3ccccc3)c3nc(=S)n(-c4ccccc4)c(N)c23)cc1
InChIInChI=1S/C26H20N4S2/c1-17-12-14-18(15-13-17)21-16-22(31)29(19-8-4-2-5-9-19)25-23(21)24(27)30(26(32)28-25)20-10-6-3-7-11-20/h2-16H,27H2,1H3
InChIKeyQUXIDKHYGZLMSZ-UHFFFAOYSA-N
MW452.61 g/mol
LogP6.83
Rot. Bonds3

About 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione

4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione (PubChem CID 3004426) has the molecular formula C26H20N4S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione.

Molecular Properties

Compound Name4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione
PubChem CID3004426
Molecular FormulaC26H20N4S2
Molecular Weight452.61 g/mol
Exact Mass452.11
IUPAC Name4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione
SMILESCc1ccc(-c2cc(=S)n(-c3ccccc3)c3nc(=S)n(-c4ccccc4)c(N)c23)cc1
InChIInChI=1S/C26H20N4S2/c1-17-12-14-18(15-13-17)21-16-22(31)29(19-8-4-2-5-9-19)25-23(21)24(27)30(26(32)28-25)20-10-6-3-7-11-20/h2-16H,27H2,1H3
InChIKeyQUXIDKHYGZLMSZ-UHFFFAOYSA-N
XLogP6.83
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.61
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-{[2-(dimethylamino)ethyl]amino}-5-imino-1,6-triphenyl-5,6-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dithione
CID 45029397
7-{[3-(dibutylamino)propyl]amino}-5-imino-1,6-triphenyl-5,6-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dithione
CID 45029398
5-Amino-7-[3-(dibutylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione;hydrochloride
CID 73355680
5-Amino-7-[2-(diethylamino)ethylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione
CID 72206053
5-Amino-7-[3-(dimethylamino)propylimino]-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione
CID 72206054
1-Phenyl-3-[(phenyl)(phenylimino)methyl]thiourea
CID 5723565
4-Amino-7-benzyl-3,5,6-triphenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 46837322
5-Imino-7-(4-methylpiperazin-1-yl)-1,3,6-triphenylpyrimido[4,5-d]pyrimidine-2,4-dithione
CID 72206410
4-Amino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione
CID 90670224
4-Amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670233
4-Amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670235
3,4-Diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670238

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione?
The IUPAC name of 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione (CID 3004426) is 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione.
What is the SMILES notation for 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione?
The canonical SMILES for 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione is Cc1ccc(-c2cc(=S)n(-c3ccccc3)c3nc(=S)n(-c4ccccc4)c(N)c23)cc1.
What is the InChIKey of 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione?
The InChIKey is QUXIDKHYGZLMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4S2/c1-17-12-14-18(15-13-17)21-16-22(31)29(19-8-4-2-5-9-19)25-23(21)24(27)30(26(32)28-25)20-10-6-3-7-11-20/h2-16H,27H2,1H3.
What are the key properties of 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione?
4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione has a molecular weight of 452.61 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-methylphenyl)-3,8-diphenylpyrido[2,3-d]pyrimidine-2,7-dithione is sourced from PubChem (CID 3004426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).