6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one

C28H27BrF6N6O4S2 — CID 159127808

IUPAC6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
SMILESCCSc1nc(N)c(Br)c(=O)n1-c1ccc(OCC(F)(F)F)cc1.CCSc1nc(N)cc(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H13BrF3N3O2S.C14H14F3N3O2S/c1-2-24-13-20-11(19)10(15)12(22)21(13)8-3-5-9(6-4-8)23-7-14(16,17)18;1-2-23-13-19-11(18)7-12(21)20(13)9-3-5-10(6-4-9)22-8-14(15,16)17/h3-6H,2,7,19H2,1H3;3-7H,2,8,18H2,1H3
InChIKeyKGMUGZKOYJBUHP-UHFFFAOYSA-N
MW769.59 g/mol
LogP6.50
Rot. Bonds10

About 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one

6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one (PubChem CID 159127808) has the molecular formula C28H27BrF6N6O4S2 and a molecular weight of 769.59 g/mol. Its IUPAC name is 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
PubChem CID159127808
Molecular FormulaC28H27BrF6N6O4S2
Molecular Weight769.59 g/mol
Exact Mass768.06
IUPAC Name6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
SMILESCCSc1nc(N)c(Br)c(=O)n1-c1ccc(OCC(F)(F)F)cc1.CCSc1nc(N)cc(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H13BrF3N3O2S.C14H14F3N3O2S/c1-2-24-13-20-11(19)10(15)12(22)21(13)8-3-5-9(6-4-8)23-7-14(16,17)18;1-2-23-13-19-11(18)7-12(21)20(13)9-3-5-10(6-4-9)22-8-14(15,16)17/h3-6H,2,7,19H2,1H3;3-7H,2,8,18H2,1H3
InChIKeyKGMUGZKOYJBUHP-UHFFFAOYSA-N
XLogP6.50
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.59
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
The IUPAC name of 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one (CID 159127808) is 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
The canonical SMILES for 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one is CCSc1nc(N)c(Br)c(=O)n1-c1ccc(OCC(F)(F)F)cc1.CCSc1nc(N)cc(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
The InChIKey is KGMUGZKOYJBUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3O2S.C14H14F3N3O2S/c1-2-24-13-20-11(19)10(15)12(22)21(13)8-3-5-9(6-4-8)23-7-14(16,17)18;1-2-23-13-19-11(18)7-12(21)20(13)9-3-5-10(6-4-9)22-8-14(15,16)17/h3-6H,2,7,19H2,1H3;3-7H,2,8,18H2,1H3.
What are the key properties of 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one has a molecular weight of 769.59 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-bromo-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one;6-amino-2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one is sourced from PubChem (CID 159127808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).