5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol

C20H27N5O3 — CID 171787638

IUPAC5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESCc1nc(NC2CCCN(CC(C)O)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C20H27N5O3/c1-12(26)10-25-8-3-4-14(11-25)22-20-21-13(2)18(23-24-20)16-5-6-17-15(19(16)27)7-9-28-17/h5-6,12,14,26-27H,3-4,7-11H2,1-2H3,(H,21,22,24)
InChIKeyCXGWJUPVGDOGNU-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.74
Rot. Bonds5

About 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol

5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol (PubChem CID 171787638) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
PubChem CID171787638
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESCc1nc(NC2CCCN(CC(C)O)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C20H27N5O3/c1-12(26)10-25-8-3-4-14(11-25)22-20-21-13(2)18(23-24-20)16-5-6-17-15(19(16)27)7-9-28-17/h5-6,12,14,26-27H,3-4,7-11H2,1-2H3,(H,21,22,24)
InChIKeyCXGWJUPVGDOGNU-UHFFFAOYSA-N
XLogP1.74
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The IUPAC name of 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol (CID 171787638) is 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol.
What is the SMILES notation for 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The canonical SMILES for 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol is Cc1nc(NC2CCCN(CC(C)O)C2)nnc1-c1ccc2c(c1O)CCO2.
What is the InChIKey of 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The InChIKey is CXGWJUPVGDOGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-12(26)10-25-8-3-4-14(11-25)22-20-21-13(2)18(23-24-20)16-5-6-17-15(19(16)27)7-9-28-17/h5-6,12,14,26-27H,3-4,7-11H2,1-2H3,(H,21,22,24).
What are the key properties of 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol has a molecular weight of 385.47 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol is sourced from PubChem (CID 171787638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).