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

C22H19N5OS — CID 136875138

IUPAC2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1ccc(-n2cnc3nc(N4c5ccccc5C[C@@H]4C)[nH]c(=O)c3c2=S)cc1
InChIInChI=1S/C22H19N5OS/c1-13-7-9-16(10-8-13)26-12-23-19-18(21(26)29)20(28)25-22(24-19)27-14(2)11-15-5-3-4-6-17(15)27/h3-10,12,14H,11H2,1-2H3,(H,24,25,28)/t14-/m0/s1
InChIKeyXIKOXNQGYWVMRW-AWEZNQCLSA-N
MW401.50 g/mol
LogP4.23
Rot. Bonds2

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

2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 136875138) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID136875138
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1ccc(-n2cnc3nc(N4c5ccccc5C[C@@H]4C)[nH]c(=O)c3c2=S)cc1
InChIInChI=1S/C22H19N5OS/c1-13-7-9-16(10-8-13)26-12-23-19-18(21(26)29)20(28)25-22(24-19)27-14(2)11-15-5-3-4-6-17(15)27/h3-10,12,14H,11H2,1-2H3,(H,24,25,28)/t14-/m0/s1
InChIKeyXIKOXNQGYWVMRW-AWEZNQCLSA-N
XLogP4.23
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethylphenyl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 136875142
2-(2-methyl-2,3-dihydroindol-1-yl)-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135994177
7-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-naphthalen-2-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 136875361
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
6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135994221
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
2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-[(E)-2-(2-methylphenyl)ethenyl]-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136875369
2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-5-[(E)-2-phenylethenyl]-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136875362
2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135994190
5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136875376
5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136875377
6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135631876

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 136875138) is 2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is Cc1ccc(-n2cnc3nc(N4c5ccccc5C[C@@H]4C)[nH]c(=O)c3c2=S)cc1.
What is the InChIKey of 2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is XIKOXNQGYWVMRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-13-7-9-16(10-8-13)26-12-23-19-18(21(26)29)20(28)25-22(24-19)27-14(2)11-15-5-3-4-6-17(15)27/h3-10,12,14H,11H2,1-2H3,(H,24,25,28)/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 401.50 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136875138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).