5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C16H16N4O4S — CID 132503439

IUPAC5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)C2NC(=S)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H16N4O4S/c1-19-13-10(14(22)20(2)16(19)23)11(17-15(25)18-13)12(21)8-4-6-9(24-3)7-5-8/h4-7,11H,1-3H3,(H2,17,18,25)
InChIKeyDWEHOFANGZKETI-UHFFFAOYSA-N
MW360.40 g/mol
LogP0.32
Rot. Bonds3

About 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 132503439) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID132503439
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C(=O)C2NC(=S)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H16N4O4S/c1-19-13-10(14(22)20(2)16(19)23)11(17-15(25)18-13)12(21)8-4-6-9(24-3)7-5-8/h4-7,11H,1-3H3,(H2,17,18,25)
InChIKeyDWEHOFANGZKETI-UHFFFAOYSA-N
XLogP0.32
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 42651997
(5R)-5-(4-methoxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 29134316
5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione
CID 102126121
(5R)-7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 126085811
benzyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4729355
methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate
CID 50901278
6-amino-5-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55501065
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
4,6-dimethyl-9-(4-methylbenzoyl)-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione
CID 10597111
(9S)-9-benzoyl-4,6-dimethyl-2,4,6,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-5,7-dione
CID 92981687
prop-2-enyl (5S)-5-(3-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172550
prop-2-enyl (5S)-5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 41092565

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 132503439) is 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(C(=O)C2NC(=S)Nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is DWEHOFANGZKETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-19-13-10(14(22)20(2)16(19)23)11(17-15(25)18-13)12(21)8-4-6-9(24-3)7-5-8/h4-7,11H,1-3H3,(H2,17,18,25).
What are the key properties of 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 360.40 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 132503439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).