2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C15H21N3O3 — CID 79610370

IUPAC2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCOc1ncnc(N2C3CCC2CC(CC(=O)O)C3)c1C
InChIInChI=1S/C15H21N3O3/c1-9-14(16-8-17-15(9)21-2)18-11-3-4-12(18)6-10(5-11)7-13(19)20/h8,10-12H,3-7H2,1-2H3,(H,19,20)
InChIKeyJAFNVHDNDULTGN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.02
Rot. Bonds4

About 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79610370) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79610370
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCOc1ncnc(N2C3CCC2CC(CC(=O)O)C3)c1C
InChIInChI=1S/C15H21N3O3/c1-9-14(16-8-17-15(9)21-2)18-11-3-4-12(18)6-10(5-11)7-13(19)20/h8,10-12H,3-7H2,1-2H3,(H,19,20)
InChIKeyJAFNVHDNDULTGN-UHFFFAOYSA-N
XLogP2.02
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79610370) is 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is COc1ncnc(N2C3CCC2CC(CC(=O)O)C3)c1C.
What is the InChIKey of 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is JAFNVHDNDULTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-14(16-8-17-15(9)21-2)18-11-3-4-12(18)6-10(5-11)7-13(19)20/h8,10-12H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79610370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).