2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol

C20H25N3O2 — CID 165420452

IUPAC2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2c1cc(C)nc(-c2ccccc2O)n1
InChIInChI=1S/C20H25N3O2/c1-3-20(12-24)11-14-8-9-17(20)23(14)18-10-13(2)21-19(22-18)15-6-4-5-7-16(15)25/h4-7,10,14,17,24-25H,3,8-9,11-12H2,1-2H3/t14-,17+,20-/m1/s1
InChIKeyLYDQVYHMDSXTCY-CFLQYTFWSA-N
MW339.44 g/mol
LogP3.29
Rot. Bonds4

About 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol

2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol (PubChem CID 165420452) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol
PubChem CID165420452
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2c1cc(C)nc(-c2ccccc2O)n1
InChIInChI=1S/C20H25N3O2/c1-3-20(12-24)11-14-8-9-17(20)23(14)18-10-13(2)21-19(22-18)15-6-4-5-7-16(15)25/h4-7,10,14,17,24-25H,3,8-9,11-12H2,1-2H3/t14-,17+,20-/m1/s1
InChIKeyLYDQVYHMDSXTCY-CFLQYTFWSA-N
XLogP3.29
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol (CID 165420452) is 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2c1cc(C)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol?
The InChIKey is LYDQVYHMDSXTCY-CFLQYTFWSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-20(12-24)11-14-8-9-17(20)23(14)18-10-13(2)21-19(22-18)15-6-4-5-7-16(15)25/h4-7,10,14,17,24-25H,3,8-9,11-12H2,1-2H3/t14-,17+,20-/m1/s1.
What are the key properties of 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol?
2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol has a molecular weight of 339.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 165420452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).