8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C22H21FN4OS — CID 10294895

IUPAC8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(C)cccc1C)C(=O)NC2
InChIInChI=1S/C22H21FN4OS/c1-12-6-5-7-13(2)19(12)27-20-17(11-24-22(27)28)18(25-21(26-20)29-4)16-9-8-15(23)10-14(16)3/h5-10H,11H2,1-4H3,(H,24,28)
InChIKeyUGFBLUCLXMTUPH-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.29
Rot. Bonds3

About 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10294895) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10294895
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(C)cccc1C)C(=O)NC2
InChIInChI=1S/C22H21FN4OS/c1-12-6-5-7-13(2)19(12)27-20-17(11-24-22(27)28)18(25-21(26-20)29-4)16-9-8-15(23)10-14(16)3/h5-10H,11H2,1-4H3,(H,24,28)
InChIKeyUGFBLUCLXMTUPH-UHFFFAOYSA-N
XLogP5.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10294895) is 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CSc1nc(-c2ccc(F)cc2C)c2c(n1)N(c1c(C)cccc1C)C(=O)NC2.
What is the InChIKey of 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is UGFBLUCLXMTUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-12-6-5-7-13(2)19(12)27-20-17(11-24-22(27)28)18(25-21(26-20)29-4)16-9-8-15(23)10-14(16)3/h5-10H,11H2,1-4H3,(H,24,28).
What are the key properties of 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 408.50 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10294895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).