N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine

C21H28N4O2 — CID 124912795

About N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine

N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine (PubChem CID 124912795) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine
• PubChem CID: 124912795
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine
• SMILES: COc1cccc(CN2CC3(C2)OCC[C@H]3CCNc2ncc(C)cn2)c1
• InChI: InChI=1S/C21H28N4O2/c1-16-11-23-20(24-12-16)22-8-6-18-7-9-27-21(18)14-25(15-21)13-17-4-3-5-19(10-17)26-2/h3-5,10-12,18H,6-9,13-15H2,1-2H3,(H,22,23,24)/t18-/m1/s1
• InChIKey: HVFSBRCYHKFBQJ-GOSISDBHSA-N
• XLogP: 2.89
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine?

The IUPAC name of N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine (CID 124912795) is N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine.

What is the SMILES notation for N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine?

The canonical SMILES for N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine is COc1cccc(CN2CC3(C2)OCC[C@H]3CCNc2ncc(C)cn2)c1.

What is the InChIKey of N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine?

The InChIKey is HVFSBRCYHKFBQJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-11-23-20(24-12-16)22-8-6-18-7-9-27-21(18)14-25(15-21)13-17-4-3-5-19(10-17)26-2/h3-5,10-12,18H,6-9,13-15H2,1-2H3,(H,22,23,24)/t18-/m1/s1.

What are the key properties of N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine?

N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine has a molecular weight of 368.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(8R)-2-[(3-methoxyphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 124912795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).