2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol

C19H27ClN6O2 — CID 23648038

IUPAC2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESCC(C)(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIInChI=1S/C19H27ClN6O2/c1-19(2,3)28-15-7-6-13(20)12-14(15)22-17-23-16(21-8-11-27)24-18(25-17)26-9-4-5-10-26/h6-7,12,27H,4-5,8-11H2,1-3H3,(H2,21,22,23,24,25)
InChIKeySEVHBJITORTPFI-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.45
Rot. Bonds7

About 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 23648038) has the molecular formula C19H27ClN6O2 and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID23648038
Molecular FormulaC19H27ClN6O2
Molecular Weight406.92 g/mol
Exact Mass406.19
IUPAC Name2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESCC(C)(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIInChI=1S/C19H27ClN6O2/c1-19(2,3)28-15-7-6-13(20)12-14(15)22-17-23-16(21-8-11-27)24-18(25-17)26-9-4-5-10-26/h6-7,12,27H,4-5,8-11H2,1-3H3,(H2,21,22,23,24,25)
InChIKeySEVHBJITORTPFI-UHFFFAOYSA-N
XLogP3.45
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol (CID 23648038) is 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol is CC(C)(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1.
What is the InChIKey of 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is SEVHBJITORTPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O2/c1-19(2,3)28-15-7-6-13(20)12-14(15)22-17-23-16(21-8-11-27)24-18(25-17)26-9-4-5-10-26/h6-7,12,27H,4-5,8-11H2,1-3H3,(H2,21,22,23,24,25).
What are the key properties of 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 406.92 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-chloro-2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 23648038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).