5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione

C21H20N4O3S — CID 102126121

IUPAC5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)NC(=S)N2c2ccccc2)cc1
InChIInChI=1S/C21H20N4O3S/c1-23-18-16(19(26)24(2)21(23)27)17(13-9-11-15(28-3)12-10-13)25(20(29)22-18)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H,22,29)
InChIKeyDAOYVRFOKHWDME-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.40
Rot. Bonds3

About 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione

5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 102126121) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID102126121
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)NC(=S)N2c2ccccc2)cc1
InChIInChI=1S/C21H20N4O3S/c1-23-18-16(19(26)24(2)21(23)27)17(13-9-11-15(28-3)12-10-13)25(20(29)22-18)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H,22,29)
InChIKeyDAOYVRFOKHWDME-UHFFFAOYSA-N
XLogP2.40
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.40
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

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
(4S)-4-(4-methoxyphenyl)-3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 2088681
(4S)-4-(4-methoxyphenyl)-1-phenylazetidine-2,3-dione
CID 23636202
benzyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 4729355
(5R)-7-amino-5-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 126085811
5-(4-methoxybenzoyl)-1,3-dimethyl-7-sulfanylidene-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 132503439
5-(4-methoxyphenyl)-1,3,8,8-tetramethyl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18866920
(4R)-3,3-difluoro-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 1217499
methyl 5-(4-bromophenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbodithioate
CID 50901278
5-(4-methoxyphenyl)-1,3-dimethyl-5,6-dihydropyrido[4,3-d]pyrimidine-2,4-dione
CID 57338633
(4R)-4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40994923

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 102126121) is 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)NC(=S)N2c2ccccc2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is DAOYVRFOKHWDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-23-18-16(19(26)24(2)21(23)27)17(13-9-11-15(28-3)12-10-13)25(20(29)22-18)14-7-5-4-6-8-14/h4-12,17H,1-3H3,(H,22,29).
What are the key properties of 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione?
5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 408.48 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1,3-dimethyl-6-phenyl-7-sulfanylidene-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 102126121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).