2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

C23H21N5OS — CID 135994190

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCc1ccc(-n2cnc3nc(N4CCc5ccccc5C4)[nH]c(=O)c3c2=S)cc1
InChIInChI=1S/C23H21N5OS/c1-2-15-7-9-18(10-8-15)28-14-24-20-19(22(28)30)21(29)26-23(25-20)27-12-11-16-5-3-4-6-17(16)13-27/h3-10,14H,2,11-13H2,1H3,(H,25,26,29)
InChIKeyLHZDNOOCZHTIJX-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.96
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 135994190) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID135994190
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCc1ccc(-n2cnc3nc(N4CCc5ccccc5C4)[nH]c(=O)c3c2=S)cc1
InChIInChI=1S/C23H21N5OS/c1-2-15-7-9-18(10-8-15)28-14-24-20-19(22(28)30)21(29)26-23(25-20)27-12-11-16-5-3-4-6-17(16)13-27/h3-10,14H,2,11-13H2,1H3,(H,25,26,29)
InChIKeyLHZDNOOCZHTIJX-UHFFFAOYSA-N
XLogP3.96
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.96
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
6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135994221
6-(4-chlorophenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135631876
2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135994134
2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 136875138
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135465153
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-(4-ethylphenyl)-1,3-dihydroisoindole
CID 3383161
7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665557
2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(3-methylbutyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665477
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine
CID 50840660
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482894

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 135994190) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is CCc1ccc(-n2cnc3nc(N4CCc5ccccc5C4)[nH]c(=O)c3c2=S)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is LHZDNOOCZHTIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-2-15-7-9-18(10-8-15)28-14-24-20-19(22(28)30)21(29)26-23(25-20)27-12-11-16-5-3-4-6-17(16)13-27/h3-10,14H,2,11-13H2,1H3,(H,25,26,29).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 415.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 135994190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).