2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

C18H20FN5O2S2 — CID 126699935

IUPAC2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)ccc1OCCF
InChIInChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(26-6-5-19)14(7-11)25-2/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
InChIKeyKIIIBFKGKAKUMU-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.72
Rot. Bonds8

About 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 126699935) has the molecular formula C18H20FN5O2S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID126699935
Molecular FormulaC18H20FN5O2S2
Molecular Weight421.52 g/mol
Exact Mass421.10
IUPAC Name2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)ccc1OCCF
InChIInChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(26-6-5-19)14(7-11)25-2/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)
InChIKeyKIIIBFKGKAKUMU-UHFFFAOYSA-N
XLogP3.72
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidin-4-amine
CID 129286646
2-[[5-cyclopropyl-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[5-[(4,6-diaminopyrimidin-2-yl)sulfanyl-phenylmethyl]-2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine;2-[[2-[4-methoxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 160835224
[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methanol
CID 117098981
N-[2-[5-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethyl]methanesulfonamide
CID 118722637
2-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-5-methyl-1,3-thiazole
CID 9467644
2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine
CID 122492018
2-[2-(2-methoxyphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
CID 3142408
2-[[2-(3,5-difluorophenyl)-5-ethyl-1,3-thiazol-4-yl]methylsulfanyl]-6-methylpyrimidin-4-amine;2-[[2-(3,5-difluorophenyl)-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-methylpyrimidin-4-amine;2-[[2-(3,5-difluorophenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]-6-methylpyrimidin-4-amine;2-[[2-(4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
CID 162115489
4-ethyl-2-(3-methoxy-4-propoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 82430197
2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
CID 159612658
[2-(4-ethoxy-3-methoxyphenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
CID 117099049
2-[5-bromo-2-(4-methoxy-3-methylphenyl)-1,3-thiazol-4-yl]ethanamine
CID 84608173

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 126699935) is 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is COc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(C)s2)ccc1OCCF.
What is the InChIKey of 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is KIIIBFKGKAKUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(26-6-5-19)14(7-11)25-2/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24).
What are the key properties of 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 421.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 126699935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).