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

C19H25F3N4O4 — CID 155869542

IUPAC8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CCCC12CCCN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-3-9-21-16(22)6-4-7-17(21)8-5-10-20(12-17)14-11-15(23-2)19-13-18-14;3-2(4,5)1(6)7/h3,11,13H,1,4-10,12H2,2H3;(H,6,7)
InChIKeyDUOXBAYXZAFWET-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.66
Rot. Bonds4

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

8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155869542) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is 8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155869542
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CCCC12CCCN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-3-9-21-16(22)6-4-7-17(21)8-5-10-20(12-17)14-11-15(23-2)19-13-18-14;3-2(4,5)1(6)7/h3,11,13H,1,4-10,12H2,2H3;(H,6,7)
InChIKeyDUOXBAYXZAFWET-UHFFFAOYSA-N
XLogP2.66
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155869542) is 8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-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-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is C=CCN1C(=O)CCCC12CCCN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is DUOXBAYXZAFWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c1-3-9-21-16(22)6-4-7-17(21)8-5-10-20(12-17)14-11-15(23-2)19-13-18-14;3-2(4,5)1(6)7/h3,11,13H,1,4-10,12H2,2H3;(H,6,7).
What are the key properties of 8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxypyrimidin-4-yl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).