6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C14H12Cl2N4OS — CID 118164476

IUPAC6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)N(C)CN(c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C14H12Cl2N4OS/c1-19-7-20(11-9(15)4-3-5-10(11)16)13(21)8-6-17-14(22-2)18-12(8)19/h3-6H,7H2,1-2H3
InChIKeyZNZIOXQCFILZLD-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.56
Rot. Bonds2

About 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 118164476) has the molecular formula C14H12Cl2N4OS and a molecular weight of 355.25 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID118164476
Molecular FormulaC14H12Cl2N4OS
Molecular Weight355.25 g/mol
Exact Mass354.01
IUPAC Name6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)N(C)CN(c1c(Cl)cccc1Cl)C2=O
InChIInChI=1S/C14H12Cl2N4OS/c1-19-7-20(11-9(15)4-3-5-10(11)16)13(21)8-6-17-14(22-2)18-12(8)19/h3-6H,7H2,1-2H3
InChIKeyZNZIOXQCFILZLD-UHFFFAOYSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 118164476) is 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one is CSc1ncc2c(n1)N(C)CN(c1c(Cl)cccc1Cl)C2=O.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is ZNZIOXQCFILZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4OS/c1-19-7-20(11-9(15)4-3-5-10(11)16)13(21)8-6-17-14(22-2)18-12(8)19/h3-6H,7H2,1-2H3.
What are the key properties of 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 355.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 118164476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).