1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

C19H16F2N6OS2 — CID 72713754

IUPAC1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3nccc(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C19H16F2N6OS2/c1-10-9-29-15(23-10)19(2,28)16-26-27-18(30-16)25-17-22-7-6-11(24-17)8-12-13(20)4-3-5-14(12)21/h3-7,9,28H,8H2,1-2H3,(H,22,24,25,27)
InChIKeyDPHUWWUEQQHWPC-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.96
Rot. Bonds6

About 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 72713754) has the molecular formula C19H16F2N6OS2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID72713754
Molecular FormulaC19H16F2N6OS2
Molecular Weight446.51 g/mol
Exact Mass446.08
IUPAC Name1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3nccc(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C19H16F2N6OS2/c1-10-9-29-15(23-10)19(2,28)16-26-27-18(30-16)25-17-22-7-6-11(24-17)8-12-13(20)4-3-5-14(12)21/h3-7,9,28H,8H2,1-2H3,(H,22,24,25,27)
InChIKeyDPHUWWUEQQHWPC-UHFFFAOYSA-N
XLogP3.96
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The IUPAC name of 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 72713754) is 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is Cc1csc(C(C)(O)c2nnc(Nc3nccc(Cc4c(F)cccc4F)n3)s2)n1.
What is the InChIKey of 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is DPHUWWUEQQHWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6OS2/c1-10-9-29-15(23-10)19(2,28)16-26-27-18(30-16)25-17-22-7-6-11(24-17)8-12-13(20)4-3-5-14(12)21/h3-7,9,28H,8H2,1-2H3,(H,22,24,25,27).
What are the key properties of 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol has a molecular weight of 446.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[(2,6-difluorophenyl)methyl]pyrimidin-2-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 72713754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).