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

C21H16BrFN4O2S — CID 15996878

IUPAC5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ccc(Br)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C21H16BrFN4O2S/c1-26-18-16(20(28)27(2)21(26)29)19(30-11-12-3-7-14(22)8-4-12)25-17(24-18)13-5-9-15(23)10-6-13/h3-10H,11H2,1-2H3
InChIKeyNMOPYLXGHZVPED-UHFFFAOYSA-N
MW487.35 g/mol
LogP3.89
Rot. Bonds4

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

5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 15996878) has the molecular formula C21H16BrFN4O2S and a molecular weight of 487.35 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID15996878
Molecular FormulaC21H16BrFN4O2S
Molecular Weight487.35 g/mol
Exact Mass486.02
IUPAC Name5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCc3ccc(Br)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C21H16BrFN4O2S/c1-26-18-16(20(28)27(2)21(26)29)19(30-11-12-3-7-14(22)8-4-12)25-17(24-18)13-5-9-15(23)10-6-13/h3-10H,11H2,1-2H3
InChIKeyNMOPYLXGHZVPED-UHFFFAOYSA-N
XLogP3.89
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 15996878) is 5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCc3ccc(Br)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O.
What is the InChIKey of 5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NMOPYLXGHZVPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4O2S/c1-26-18-16(20(28)27(2)21(26)29)19(30-11-12-3-7-14(22)8-4-12)25-17(24-18)13-5-9-15(23)10-6-13/h3-10H,11H2,1-2H3.
What are the key properties of 5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 487.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15996878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).