8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C16H21F3N4O4 — CID 155869158

IUPAC8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCCC3(CCCC(=O)N3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c1-20-13-8-11(15-10-16-13)18-7-3-6-14(9-18)5-2-4-12(19)17-14;3-2(4,5)1(6)7/h8,10H,2-7,9H2,1H3,(H,17,19);(H,6,7)
InChIKeyXULKEQGGEMEWNQ-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.76
Rot. Bonds2

About 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155869158) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155869158
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCCC3(CCCC(=O)N3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c1-20-13-8-11(15-10-16-13)18-7-3-6-14(9-18)5-2-4-12(19)17-14;3-2(4,5)1(6)7/h8,10H,2-7,9H2,1H3,(H,17,19);(H,6,7)
InChIKeyXULKEQGGEMEWNQ-UHFFFAOYSA-N
XLogP1.76
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155869158) is 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is COc1cc(N2CCCC3(CCCC(=O)N3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XULKEQGGEMEWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2.C2HF3O2/c1-20-13-8-11(15-10-16-13)18-7-3-6-14(9-18)5-2-4-12(19)17-14;3-2(4,5)1(6)7/h8,10H,2-7,9H2,1H3,(H,17,19);(H,6,7).
What are the key properties of 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 390.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxypyrimidin-4-yl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).