5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione

C32H22ClN5O6S — CID 90912863

About 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione

5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 90912863) has the molecular formula C32H22ClN5O6S and a molecular weight of 640.08 g/mol. Its IUPAC name is 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

• Compound Name: 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
• PubChem CID: 90912863
• Molecular Formula: C32H22ClN5O6S
• Molecular Weight: 640.08 g/mol
• Exact Mass: 639.10
• IUPAC Name: 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
• SMILES: Cn1c(=O)c2c(Cl)c(C=C3C(=O)NC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)c(=O)n(-c3ccccc3)c2n(C)c1=O
• InChI: InChI=1S/C32H22ClN5O6S/c1-35-27-24(30(42)36(2)32(35)43)25(33)22(28(40)37(27)18-9-5-3-6-10-18)17-23-26(39)34-31(45)38(29(23)41)19-13-15-21(16-14-19)44-20-11-7-4-8-12-20/h3-17H,1-2H3,(H,34,39,45)
• InChIKey: JQJFSKAEMCKZLX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 124.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.08
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?

The IUPAC name of 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 90912863) is 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.

What is the SMILES notation for 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?

The canonical SMILES for 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cn1c(=O)c2c(Cl)c(C=C3C(=O)NC(=S)N(c4ccc(Oc5ccccc5)cc4)C3=O)c(=O)n(-c3ccccc3)c2n(C)c1=O.

What is the InChIKey of 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?

The InChIKey is JQJFSKAEMCKZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClN5O6S/c1-35-27-24(30(42)36(2)32(35)43)25(33)22(28(40)37(27)18-9-5-3-6-10-18)17-23-26(39)34-31(45)38(29(23)41)19-13-15-21(16-14-19)44-20-11-7-4-8-12-20/h3-17H,1-2H3,(H,34,39,45).

What are the key properties of 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?

5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 640.08 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 90912863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).