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

C19H22FN5O2S2 — CID 72706087

IUPAC2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C19H22FN5O2S2/c1-3-15-12(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-4-5-13(26-2)14(8-11)27-7-6-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H4,21,22,24,25)
InChIKeyBLYJASYJWHXVPZ-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.98
Rot. Bonds9

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

2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 72706087) has the molecular formula C19H22FN5O2S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID72706087
Molecular FormulaC19H22FN5O2S2
Molecular Weight435.55 g/mol
Exact Mass435.12
IUPAC Name2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C19H22FN5O2S2/c1-3-15-12(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-4-5-13(26-2)14(8-11)27-7-6-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H4,21,22,24,25)
InChIKeyBLYJASYJWHXVPZ-UHFFFAOYSA-N
XLogP3.98
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 72706087) is 2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is CCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1.
What is the InChIKey of 2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is BLYJASYJWHXVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S2/c1-3-15-12(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-4-5-13(26-2)14(8-11)27-7-6-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H4,21,22,24,25).
What are the key properties of 2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 435.55 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 72706087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).