2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

C23H21N5OS — CID 135994134

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(C)nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c3c2=S)c1
InChIInChI=1S/C23H21N5OS/c1-14-6-5-9-18(12-14)28-15(2)24-20-19(22(28)30)21(29)26-23(25-20)27-11-10-16-7-3-4-8-17(16)13-27/h3-9,12H,10-11,13H2,1-2H3,(H,25,26,29)
InChIKeyYJGLUDJPXVWPEF-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.02
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one

2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 135994134) 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)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID135994134
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1cccc(-n2c(C)nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c3c2=S)c1
InChIInChI=1S/C23H21N5OS/c1-14-6-5-9-18(12-14)28-15(2)24-20-19(22(28)30)21(29)26-23(25-20)27-11-10-16-7-3-4-8-17(16)13-27/h3-9,12H,10-11,13H2,1-2H3,(H,25,26,29)
InChIKeyYJGLUDJPXVWPEF-UHFFFAOYSA-N
XLogP4.02
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is Cc1cccc(-n2c(C)nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c3c2=S)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is YJGLUDJPXVWPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-14-6-5-9-18(12-14)28-15(2)24-20-19(22(28)30)21(29)26-23(25-20)27-11-10-16-7-3-4-8-17(16)13-27/h3-9,12H,10-11,13H2,1-2H3,(H,25,26,29).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 415.52 g/mol, XLogP of 4.02, 2 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)-7-methyl-6-(3-methylphenyl)-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 135994134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).