2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol

C18H22N4O2 — CID 4870814

IUPAC2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol
SMILESCc1nc2c(-c3ccccc3)cnn2c(NCCOCCO)c1C
InChIInChI=1S/C18H22N4O2/c1-13-14(2)21-18-16(15-6-4-3-5-7-15)12-20-22(18)17(13)19-8-10-24-11-9-23/h3-7,12,19,23H,8-11H2,1-2H3
InChIKeyVJSLTWQUMOHZQO-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.43
Rot. Bonds7

About 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol

2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol (PubChem CID 4870814) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol
PubChem CID4870814
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol
SMILESCc1nc2c(-c3ccccc3)cnn2c(NCCOCCO)c1C
InChIInChI=1S/C18H22N4O2/c1-13-14(2)21-18-16(15-6-4-3-5-7-15)12-20-22(18)17(13)19-8-10-24-11-9-23/h3-7,12,19,23H,8-11H2,1-2H3
InChIKeyVJSLTWQUMOHZQO-UHFFFAOYSA-N
XLogP2.43
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol (CID 4870814) is 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol is Cc1nc2c(-c3ccccc3)cnn2c(NCCOCCO)c1C.
What is the InChIKey of 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol?
The InChIKey is VJSLTWQUMOHZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-14(2)21-18-16(15-6-4-3-5-7-15)12-20-22(18)17(13)19-8-10-24-11-9-23/h3-7,12,19,23H,8-11H2,1-2H3.
What are the key properties of 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol?
2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol has a molecular weight of 326.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,6-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol is sourced from PubChem (CID 4870814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).