4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C19H13Cl3N4OS — CID 23647629

IUPAC4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C19H13Cl3N4OS/c1-28-18-24-15(10-5-2-3-6-12(10)20)11-9-23-19(27)26(17(11)25-18)16-13(21)7-4-8-14(16)22/h2-8H,9H2,1H3,(H,23,27)
InChIKeyIUZOUTVXISMGDV-UHFFFAOYSA-N
MW451.77 g/mol
LogP6.19
Rot. Bonds3

About 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 23647629) has the molecular formula C19H13Cl3N4OS and a molecular weight of 451.77 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID23647629
Molecular FormulaC19H13Cl3N4OS
Molecular Weight451.77 g/mol
Exact Mass449.99
IUPAC Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C19H13Cl3N4OS/c1-28-18-24-15(10-5-2-3-6-12(10)20)11-9-23-19(27)26(17(11)25-18)16-13(21)7-4-8-14(16)22/h2-8H,9H2,1H3,(H,23,27)
InChIKeyIUZOUTVXISMGDV-UHFFFAOYSA-N
XLogP6.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.77
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 16043321
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(2,2-dimethylpropyl)amino]-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647635
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647641
5-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)-7-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647642
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}amino)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647648
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647649
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methanesulfonyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647630
7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647631
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(methylamino)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647632
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(dimethylamino)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647633
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(propan-2-ylamino)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647634
5-(2,4-dichlorophenyl)-1-(2,6-dichlorophenyl)-7-[(2-methoxyethyl)amino]-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647638

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 23647629) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CSc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is IUZOUTVXISMGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N4OS/c1-28-18-24-15(10-5-2-3-6-12(10)20)11-9-23-19(27)26(17(11)25-18)16-13(21)7-4-8-14(16)22/h2-8H,9H2,1H3,(H,23,27).
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 451.77 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23647629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).