7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C21H16F2N4O2S — CID 40864622

IUPAC7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccc(F)c3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C21H16F2N4O2S/c1-26-18-16(20(28)27(2)21(26)29)19(30-11-12-6-5-7-13(22)10-12)25-17(24-18)14-8-3-4-9-15(14)23/h3-10H,11H2,1-2H3
InChIKeyZDBPAPZCAIDGLL-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.26
Rot. Bonds4

About 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 40864622) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID40864622
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3cccc(F)c3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C21H16F2N4O2S/c1-26-18-16(20(28)27(2)21(26)29)19(30-11-12-6-5-7-13(22)10-12)25-17(24-18)14-8-3-4-9-15(14)23/h3-10H,11H2,1-2H3
InChIKeyZDBPAPZCAIDGLL-UHFFFAOYSA-N
XLogP3.26
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812399
7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16832487
1,3-dimethyl-5-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110476
7-(furan-2-yl)-1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 3235765
5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998191
N-(2,4-dimethoxyphenyl)-2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864589
5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 15996878
7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561737
2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40774732
5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199596
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18553699
1,3-dimethyl-7-(2-methylphenyl)-5-prop-2-ynylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199538

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 40864622) is 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3cccc(F)c3)nc(-c3ccccc3F)nc2n(C)c1=O.
What is the InChIKey of 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ZDBPAPZCAIDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c1-26-18-16(20(28)27(2)21(26)29)19(30-11-12-6-5-7-13(22)10-12)25-17(24-18)14-8-3-4-9-15(14)23/h3-10H,11H2,1-2H3.
What are the key properties of 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 426.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 40864622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).