4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine

C30H30Cl2N6O3S2 — CID 142765183

About 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine

4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine (PubChem CID 142765183) has the molecular formula C30H30Cl2N6O3S2 and a molecular weight of 657.65 g/mol. Its IUPAC name is 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine
• PubChem CID: 142765183
• Molecular Formula: C30H30Cl2N6O3S2
• Molecular Weight: 657.65 g/mol
• Exact Mass: 656.12
• IUPAC Name: 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine
• SMILES: CSc1c(Cl)nc(-c2ccc(Oc3ccc(-c4nc(Cl)c(SC)c(N5CCOCC5)n4)cc3)cc2)nc1N1CCOCC1
• InChI: InChI=1S/C30H30Cl2N6O3S2/c1-42-23-25(31)33-27(35-29(23)37-11-15-39-16-12-37)19-3-7-21(8-4-19)41-22-9-5-20(6-10-22)28-34-26(32)24(43-2)30(36-28)38-13-17-40-18-14-38/h3-10H,11-18H2,1-2H3
• InChIKey: WIENYPMTQUQNAS-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 85.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine?

The IUPAC name of 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine (CID 142765183) is 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine.

What is the SMILES notation for 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine?

The canonical SMILES for 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine is CSc1c(Cl)nc(-c2ccc(Oc3ccc(-c4nc(Cl)c(SC)c(N5CCOCC5)n4)cc3)cc2)nc1N1CCOCC1.

What is the InChIKey of 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine?

The InChIKey is WIENYPMTQUQNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N6O3S2/c1-42-23-25(31)33-27(35-29(23)37-11-15-39-16-12-37)19-3-7-21(8-4-19)41-22-9-5-20(6-10-22)28-34-26(32)24(43-2)30(36-28)38-13-17-40-18-14-38/h3-10H,11-18H2,1-2H3.

What are the key properties of 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine?

4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine has a molecular weight of 657.65 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[4-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenoxy]phenyl]-5-methylsulfanylpyrimidin-4-yl]morpholine is sourced from PubChem (CID 142765183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).