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

C18H21FN6OS2 — CID 126699918

IUPAC2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCc1sc(-c2ccnc(OCCF)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C18H21FN6OS2/c1-2-3-13-12(10-27-18-24-14(20)9-15(21)25-18)23-17(28-13)11-4-6-22-16(8-11)26-7-5-19/h4,6,8-9H,2-3,5,7,10H2,1H3,(H4,20,21,24,25)
InChIKeyAALBHRUBIFNNOQ-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.75
Rot. Bonds9

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

2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 126699918) has the molecular formula C18H21FN6OS2 and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID126699918
Molecular FormulaC18H21FN6OS2
Molecular Weight420.54 g/mol
Exact Mass420.12
IUPAC Name2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCc1sc(-c2ccnc(OCCF)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C18H21FN6OS2/c1-2-3-13-12(10-27-18-24-14(20)9-15(21)25-18)23-17(28-13)11-4-6-22-16(8-11)26-7-5-19/h4,6,8-9H,2-3,5,7,10H2,1H3,(H4,20,21,24,25)
InChIKeyAALBHRUBIFNNOQ-UHFFFAOYSA-N
XLogP3.75
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 126699918) is 2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is CCCc1sc(-c2ccnc(OCCF)c2)nc1CSc1nc(N)cc(N)n1.
What is the InChIKey of 2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is AALBHRUBIFNNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6OS2/c1-2-3-13-12(10-27-18-24-14(20)9-15(21)25-18)23-17(28-13)11-4-6-22-16(8-11)26-7-5-19/h4,6,8-9H,2-3,5,7,10H2,1H3,(H4,20,21,24,25).
What are the key properties of 2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 420.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2-fluoroethoxy)-4-pyridinyl]-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 126699918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).