1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

C20H21F3N4O2S — CID 18561650

IUPAC1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)Cc1nc(SCc2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H21F3N4O2S/c1-11(2)9-14-24-16-15(18(28)27(4)19(29)26(16)3)17(25-14)30-10-12-5-7-13(8-6-12)20(21,22)23/h5-8,11H,9-10H2,1-4H3
InChIKeyXQMWTWVYCKNJCJ-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.54
Rot. Bonds5

About 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 18561650) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID18561650
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)Cc1nc(SCc2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H21F3N4O2S/c1-11(2)9-14-24-16-15(18(28)27(4)19(29)26(16)3)17(25-14)30-10-12-5-7-13(8-6-12)20(21,22)23/h5-8,11H,9-10H2,1-4H3
InChIKeyXQMWTWVYCKNJCJ-UHFFFAOYSA-N
XLogP3.54
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(furan-2-yl)-1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16814207
1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 7424472
5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561652
5-[(4-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110264
(2R)-2-[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 7199443
7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 3235765
7-(2,2-dimethylpropyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310324
4-[(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]benzonitrile
CID 16544522
5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 40858611
5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 15996878
7-ethyl-1,3-dimethyl-5-[(2-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110308
5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998251

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 18561650) is 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)Cc1nc(SCc2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is XQMWTWVYCKNJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-11(2)9-14-24-16-15(18(28)27(4)19(29)26(16)3)17(25-14)30-10-12-5-7-13(8-6-12)20(21,22)23/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 438.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylpropyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18561650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).