9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C18H23F3N4O4 — CID 118743820

IUPAC9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(CC3CC3)CC2)CN1c1cncnc1
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-15-10-22-16(11-20(15)14-7-17-12-18-8-14)3-5-19(6-4-16)9-13-1-2-13;3-2(4,5)1(6)7/h7-8,12-13H,1-6,9-11H2;(H,6,7)
InChIKeyYAHJKDORZJDOKZ-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.72
Rot. Bonds3

About 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743820) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743820
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(CC3CC3)CC2)CN1c1cncnc1
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-15-10-22-16(11-20(15)14-7-17-12-18-8-14)3-5-19(6-4-16)9-13-1-2-13;3-2(4,5)1(6)7/h7-8,12-13H,1-6,9-11H2;(H,6,7)
InChIKeyYAHJKDORZJDOKZ-UHFFFAOYSA-N
XLogP1.72
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(Cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97372524
9-(2-Methoxyacetyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97372525
9-(Cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97385658
9-Butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743802
1-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid
CID 118743024
9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743078
9-Butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743801
9-(Cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743808
5-Methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744409
2-(Dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118745071
9-[(1-Methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745086
4-(Cyclopropylmethyl)-9-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471424

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743820) is 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(CC3CC3)CC2)CN1c1cncnc1.
What is the InChIKey of 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is YAHJKDORZJDOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c21-15-10-22-16(11-20(15)14-7-17-12-18-8-14)3-5-19(6-4-16)9-13-1-2-13;3-2(4,5)1(6)7/h7-8,12-13H,1-6,9-11H2;(H,6,7).
What are the key properties of 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).