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

C24H23N5OS — CID 136875349

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

6-(4-ethylphenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 136875349) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-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-ethylphenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
• PubChem CID: 136875349
• Molecular Formula: C24H23N5OS
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.16
• IUPAC Name: 6-(4-ethylphenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
• SMILES: CCc1ccc(-n2c(C)nc3nc(N4c5ccccc5C[C@H]4C)[nH]c(=O)c3c2=S)cc1
• InChI: InChI=1S/C24H23N5OS/c1-4-16-9-11-18(12-10-16)29-15(3)25-21-20(23(29)31)22(30)27-24(26-21)28-14(2)13-17-7-5-6-8-19(17)28/h5-12,14H,4,13H2,1-3H3,(H,26,27,30)/t14-/m1/s1
• InChIKey: XWNULGPDWYQHIE-CQSZACIVSA-N
• XLogP: 4.79
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	4.79
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-ethylphenyl)-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-ethylphenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 136875349) is 6-(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is CCc1ccc(-n2c(C)nc3nc(N4c5ccccc5C[C@H]4C)[nH]c(=O)c3c2=S)cc1.

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

The InChIKey is XWNULGPDWYQHIE-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-4-16-9-11-18(12-10-16)29-15(3)25-21-20(23(29)31)22(30)27-24(26-21)28-14(2)13-17-7-5-6-8-19(17)28/h5-12,14H,4,13H2,1-3H3,(H,26,27,30)/t14-/m1/s1.

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

6-(4-ethylphenyl)-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 429.55 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethylphenyl)-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 136875349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).