4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione

C27H21BrN4OS — CID 10052687

IUPAC4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)nc3nc(=S)n(-c4ccccc4C)c(N)c23)cc1
InChIInChI=1S/C27H21BrN4OS/c1-16-5-3-4-6-23(16)32-25(29)24-21(17-9-13-20(33-2)14-10-17)15-22(30-26(24)31-27(32)34)18-7-11-19(28)12-8-18/h3-15H,29H2,1-2H3
InChIKeyVKOZFSPRCOYAEP-UHFFFAOYSA-N
MW529.46 g/mol
LogP7.15
Rot. Bonds4

About 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione

4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione (PubChem CID 10052687) has the molecular formula C27H21BrN4OS and a molecular weight of 529.46 g/mol. Its IUPAC name is 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione
PubChem CID10052687
Molecular FormulaC27H21BrN4OS
Molecular Weight529.46 g/mol
Exact Mass528.06
IUPAC Name4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)nc3nc(=S)n(-c4ccccc4C)c(N)c23)cc1
InChIInChI=1S/C27H21BrN4OS/c1-16-5-3-4-6-23(16)32-25(29)24-21(17-9-13-20(33-2)14-10-17)15-22(30-26(24)31-27(32)34)18-7-11-19(28)12-8-18/h3-15H,29H2,1-2H3
InChIKeyVKOZFSPRCOYAEP-UHFFFAOYSA-N
XLogP7.15
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione (CID 10052687) is 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione is COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3nc(=S)n(-c4ccccc4C)c(N)c23)cc1.
What is the InChIKey of 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione?
The InChIKey is VKOZFSPRCOYAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN4OS/c1-16-5-3-4-6-23(16)32-25(29)24-21(17-9-13-20(33-2)14-10-17)15-22(30-26(24)31-27(32)34)18-7-11-19(28)12-8-18/h3-15H,29H2,1-2H3.
What are the key properties of 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione?
4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione has a molecular weight of 529.46 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 10052687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).