5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C22H18ClFN4O3S — CID 18553699

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCc3c(F)cccc3Cl)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H18ClFN4O3S/c1-27-19-17(21(29)28(2)22(27)30)20(32-11-14-15(23)5-4-6-16(14)24)26-18(25-19)12-7-9-13(31-3)10-8-12/h4-10H,11H2,1-3H3
InChIKeyCFFWATMXWQMEAZ-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.79
Rot. Bonds5

About 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 18553699) has the molecular formula C22H18ClFN4O3S and a molecular weight of 472.93 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID18553699
Molecular FormulaC22H18ClFN4O3S
Molecular Weight472.93 g/mol
Exact Mass472.08
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCc3c(F)cccc3Cl)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H18ClFN4O3S/c1-27-19-17(21(29)28(2)22(27)30)20(32-11-14-15(23)5-4-6-16(14)24)26-18(25-19)12-7-9-13(31-3)10-8-12/h4-10H,11H2,1-3H3
InChIKeyCFFWATMXWQMEAZ-UHFFFAOYSA-N
XLogP3.79
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 18553699) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(-c2nc(SCc3c(F)cccc3Cl)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is CFFWATMXWQMEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S/c1-27-19-17(21(29)28(2)22(27)30)20(32-11-14-15(23)5-4-6-16(14)24)26-18(25-19)12-7-9-13(31-3)10-8-12/h4-10H,11H2,1-3H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 472.93 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18553699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).