4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione

C28H24N4O2S — CID 10005384

IUPAC4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3c(N)n(-c4ccccc4C)c(=S)nc3n2)cc1OC
InChIInChI=1S/C28H24N4O2S/c1-17-9-7-8-12-22(17)32-26(29)25-20(18-10-5-4-6-11-18)16-21(30-27(25)31-28(32)35)19-13-14-23(33-2)24(15-19)34-3/h4-16H,29H2,1-3H3
InChIKeyLDGQEFDZFFMQGL-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.39
Rot. Bonds5

About 4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione

4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione (PubChem CID 10005384) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione
PubChem CID10005384
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3c(N)n(-c4ccccc4C)c(=S)nc3n2)cc1OC
InChIInChI=1S/C28H24N4O2S/c1-17-9-7-8-12-22(17)32-26(29)25-20(18-10-5-4-6-11-18)16-21(30-27(25)31-28(32)35)19-13-14-23(33-2)24(15-19)34-3/h4-16H,29H2,1-3H3
InChIKeyLDGQEFDZFFMQGL-UHFFFAOYSA-N
XLogP6.39
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione (CID 10005384) is 4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione is COc1ccc(-c2cc(-c3ccccc3)c3c(N)n(-c4ccccc4C)c(=S)nc3n2)cc1OC.
What is the InChIKey of 4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione?
The InChIKey is LDGQEFDZFFMQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-17-9-7-8-12-22(17)32-26(29)25-20(18-10-5-4-6-11-18)16-21(30-27(25)31-28(32)35)19-13-14-23(33-2)24(15-19)34-3/h4-16H,29H2,1-3H3.
What are the key properties of 4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione?
4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione has a molecular weight of 480.59 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 10005384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).