2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

C18H20FN5O2S2 — CID 73293187

IUPAC2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCCF
InChIInChI=1S/C18H20FN5O2S2/c1-25-13-4-3-11(7-14(13)26-6-2-5-19)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)
InChIKeyNSUSCUNUJRIUCF-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.80
Rot. Bonds9

About 2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 73293187) has the molecular formula C18H20FN5O2S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID73293187
Molecular FormulaC18H20FN5O2S2
Molecular Weight421.52 g/mol
Exact Mass421.10
IUPAC Name2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCCF
InChIInChI=1S/C18H20FN5O2S2/c1-25-13-4-3-11(7-14(13)26-6-2-5-19)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)
InChIKeyNSUSCUNUJRIUCF-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

2-(5-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenoxy)ethan-1-Ol
CID 60202391
2,2'-((4-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-1,2-Phenylene)bis(Oxy))bis(Ethan-1-Ol)
CID 60202413
1-[5-(4-{[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]methyl}-5-Propyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]-2-Methylpropan-2-Ol
CID 71710912
N-{2-[5-(4-{[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]methyl}-5-Propyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]ethyl}methanesulfonamide
CID 73167565
2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Methyl-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 60194750
2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 60202621
2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 72706086
2-[({5-Ethyl-2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 72706087
N-(2-(3-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)phenoxy)ethyl)methanesulfonamide
CID 73292701
5-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenol
CID 73292861
1-(5-(4-(((2,6-Diaminopyrimidin-4-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenoxy)-2-Methylpropan-2-Ol
CID 86223070
N-{2-[5-(4-{(1r)-1-[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]ethyl}-5-Methyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]ethyl}methanesulfonamide
CID 86223073

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 73293187) is 2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCCF.
What is the InChIKey of 2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is NSUSCUNUJRIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S2/c1-25-13-4-3-11(7-14(13)26-6-2-5-19)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-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-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-[3-(3-fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 73293187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).