2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol

C18H25ClN6O2 — CID 23648037

IUPAC2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESCC(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIInChI=1S/C18H25ClN6O2/c1-12(2)27-15-6-5-13(19)11-14(15)21-17-22-16(20-7-10-26)23-18(24-17)25-8-3-4-9-25/h5-6,11-12,26H,3-4,7-10H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyIYWLOUCQMHQNNE-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.06
Rot. Bonds8

About 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 23648037) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID23648037
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESCC(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIInChI=1S/C18H25ClN6O2/c1-12(2)27-15-6-5-13(19)11-14(15)21-17-22-16(20-7-10-26)23-18(24-17)25-8-3-4-9-25/h5-6,11-12,26H,3-4,7-10H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyIYWLOUCQMHQNNE-UHFFFAOYSA-N
XLogP3.06
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.06
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-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol (CID 23648037) is 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol is CC(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1.
What is the InChIKey of 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is IYWLOUCQMHQNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c1-12(2)27-15-6-5-13(19)11-14(15)21-17-22-16(20-7-10-26)23-18(24-17)25-8-3-4-9-25/h5-6,11-12,26H,3-4,7-10H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 392.89 g/mol, XLogP of 3.06, 8 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-propan-2-yloxyanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 23648037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).