3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C25H27F3N2O7 — CID 139643390

IUPAC3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1COCOCCCC
InChIInChI=1S/C25H27F3N2O7/c1-3-5-12-34-16-35-15-20-19(36-11-4-2)13-21(37-20)29-14-18(25(26,27)28)23(32)30(24(29)33)22(31)17-9-7-6-8-10-17/h2,6-10,14,19-21H,3,5,11-13,15-16H2,1H3/t19-,20+,21+/m0/s1
InChIKeyKBXZYWBNMDGUEM-PWRODBHTSA-N
MW524.49 g/mol
LogP2.81
Rot. Bonds11

About 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 139643390) has the molecular formula C25H27F3N2O7 and a molecular weight of 524.49 g/mol. Its IUPAC name is 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID139643390
Molecular FormulaC25H27F3N2O7
Molecular Weight524.49 g/mol
Exact Mass524.18
IUPAC Name3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1COCOCCCC
InChIInChI=1S/C25H27F3N2O7/c1-3-5-12-34-16-35-15-20-19(36-11-4-2)13-21(37-20)29-14-18(25(26,27)28)23(32)30(24(29)33)22(31)17-9-7-6-8-10-17/h2,6-10,14,19-21H,3,5,11-13,15-16H2,1H3/t19-,20+,21+/m0/s1
InChIKeyKBXZYWBNMDGUEM-PWRODBHTSA-N
XLogP2.81
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643401
3-benzoyl-1-[(2R,4S,5R)-5-(1-propoxyethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643410
1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611846
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611776
3-acetyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611645
[(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 139611860
3-benzoyl-1-[4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 13387409
1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643393
[(2R,3S,5R)-3-but-2-ynoxy-5-[3-(4-methoxybenzoyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 139611702
[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate
CID 139611536
decyl [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl carbonate
CID 139611593

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 139643390) is 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)O[C@@H]1COCOCCCC.
What is the InChIKey of 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is KBXZYWBNMDGUEM-PWRODBHTSA-N. The full InChI is InChI=1S/C25H27F3N2O7/c1-3-5-12-34-16-35-15-20-19(36-11-4-2)13-21(37-20)29-14-18(25(26,27)28)23(32)30(24(29)33)22(31)17-9-7-6-8-10-17/h2,6-10,14,19-21H,3,5,11-13,15-16H2,1H3/t19-,20+,21+/m0/s1.
What are the key properties of 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 524.49 g/mol, XLogP of 2.81, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(2R,4S,5R)-5-(butoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 139643390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).