2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

C18H20FN5O2S2 — CID 73293028

IUPAC2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF
InChIInChI=1S/C18H20FN5O2S2/c1-2-25-13-4-3-11(7-14(13)26-6-5-19)17-22-12(9-27-17)10-28-18-23-15(20)8-16(21)24-18/h3-4,7-9H,2,5-6,10H2,1H3,(H4,20,21,23,24)
InChIKeyBNOTWTVEHQVVPB-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.80
Rot. Bonds9

About 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 73293028) has the molecular formula C18H20FN5O2S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID73293028
Molecular FormulaC18H20FN5O2S2
Molecular Weight421.52 g/mol
Exact Mass421.10
IUPAC Name2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF
InChIInChI=1S/C18H20FN5O2S2/c1-2-25-13-4-3-11(7-14(13)26-6-5-19)17-22-12(9-27-17)10-28-18-23-15(20)8-16(21)24-18/h3-4,7-9H,2,5-6,10H2,1H3,(H4,20,21,23,24)
InChIKeyBNOTWTVEHQVVPB-UHFFFAOYSA-N
XLogP3.80
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 73293028) is 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is CCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF.
What is the InChIKey of 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is BNOTWTVEHQVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S2/c1-2-25-13-4-3-11(7-14(13)26-6-5-19)17-22-12(9-27-17)10-28-18-23-15(20)8-16(21)24-18/h3-4,7-9H,2,5-6,10H2,1H3,(H4,20,21,23,24).
What are the key properties of 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 421.52 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 73293028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).