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

C19H25F3N4O4 — CID 118743808

IUPAC9-(cyclobutylmethyl)-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(CC3CCC3)CC2)CN1c1cncnc1
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-16-11-23-17(12-21(16)15-8-18-13-19-9-15)4-6-20(7-5-17)10-14-2-1-3-14;3-2(4,5)1(6)7/h8-9,13-14H,1-7,10-12H2;(H,6,7)
InChIKeyCVFSJVYAXUGKQI-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.11
Rot. Bonds3

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

9-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743808) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is 9-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743808
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name9-(cyclobutylmethyl)-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(CC3CCC3)CC2)CN1c1cncnc1
InChIInChI=1S/C17H24N4O2.C2HF3O2/c22-16-11-23-17(12-21(16)15-8-18-13-19-9-15)4-6-20(7-5-17)10-14-2-1-3-14;3-2(4,5)1(6)7/h8-9,13-14H,1-7,10-12H2;(H,6,7)
InChIKeyCVFSJVYAXUGKQI-UHFFFAOYSA-N
XLogP2.11
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743808) is 9-(cyclobutylmethyl)-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-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(cyclobutylmethyl)-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(CC3CCC3)CC2)CN1c1cncnc1.
What is the InChIKey of 9-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is CVFSJVYAXUGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c22-16-11-23-17(12-21(16)15-8-18-13-19-9-15)4-6-20(7-5-17)10-14-2-1-3-14;3-2(4,5)1(6)7/h8-9,13-14H,1-7,10-12H2;(H,6,7).
What are the key properties of 9-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).