6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

C22H18ClN5OS — CID 136875347

About 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 136875347) has the molecular formula C22H18ClN5OS and a molecular weight of 435.94 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
• PubChem CID: 136875347
• Molecular Formula: C22H18ClN5OS
• Molecular Weight: 435.94 g/mol
• Exact Mass: 435.09
• IUPAC Name: 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
• SMILES: Cc1nc2nc(N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H18ClN5OS/c1-12-11-14-5-3-4-6-17(14)27(12)22-25-19-18(20(29)26-22)21(30)28(13(2)24-19)16-9-7-15(23)8-10-16/h3-10,12H,11H2,1-2H3,(H,25,26,29)/t12-/m1/s1
• InChIKey: JSOHEZLDOPIZHR-GFCCVEGCSA-N
• XLogP: 4.88
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.94
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

The IUPAC name of 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 136875347) is 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

What is the SMILES notation for 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

The canonical SMILES for 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is Cc1nc2nc(N3c4ccccc4C[C@H]3C)[nH]c(=O)c2c(=S)n1-c1ccc(Cl)cc1.

What is the InChIKey of 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

The InChIKey is JSOHEZLDOPIZHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18ClN5OS/c1-12-11-14-5-3-4-6-17(14)27(12)22-25-19-18(20(29)26-22)21(30)28(13(2)24-19)16-9-7-15(23)8-10-16/h3-10,12H,11H2,1-2H3,(H,25,26,29)/t12-/m1/s1.

What are the key properties of 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?

6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 435.94 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136875347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).