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

C18H25F3N4O4 — CID 118743801

IUPAC9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-3-13(2)19-6-4-16(5-7-19)11-20(15(21)10-22-16)14-8-17-12-18-9-14;3-2(4,5)1(6)7/h8-9,12-13H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyQVVCIICBSCPTMM-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.11
Rot. Bonds3

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

9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743801) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743801
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC Name9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-3-13(2)19-6-4-16(5-7-19)11-20(15(21)10-22-16)14-8-17-12-18-9-14;3-2(4,5)1(6)7/h8-9,12-13H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyQVVCIICBSCPTMM-UHFFFAOYSA-N
XLogP2.11
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
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-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 9-butan-2-yl-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-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is CCC(C)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is QVVCIICBSCPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-3-13(2)19-6-4-16(5-7-19)11-20(15(21)10-22-16)14-8-17-12-18-9-14;3-2(4,5)1(6)7/h8-9,12-13H,3-7,10-11H2,1-2H3;(H,6,7).
What are the key properties of 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 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-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).