1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C19H25F3N2O6 — CID 139611729

IUPAC1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCOC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1OCC#CC(C)(C)C
InChIInChI=1S/C19H25F3N2O6/c1-18(2,3)6-5-7-29-13-8-15(30-14(13)10-28-11-27-4)24-9-12(19(20,21)22)16(25)23-17(24)26/h9,13-15H,7-8,10-11H2,1-4H3,(H,23,25,26)/t13-,14+,15+/m0/s1
InChIKeyRGEOSSTYGNVGML-RRFJBIMHSA-N
MW434.41 g/mol
LogP1.90
Rot. Bonds7

About 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 139611729) has the molecular formula C19H25F3N2O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID139611729
Molecular FormulaC19H25F3N2O6
Molecular Weight434.41 g/mol
Exact Mass434.17
IUPAC Name1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCOC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1OCC#CC(C)(C)C
InChIInChI=1S/C19H25F3N2O6/c1-18(2,3)6-5-7-29-13-8-15(30-14(13)10-28-11-27-4)24-9-12(19(20,21)22)16(25)23-17(24)26/h9,13-15H,7-8,10-11H2,1-4H3,(H,23,25,26)/t13-,14+,15+/m0/s1
InChIKeyRGEOSSTYGNVGML-RRFJBIMHSA-N
XLogP1.90
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643393
1-[(2R,4S,5R)-5-(2-methoxypropan-2-yloxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643413
1-[(2R,4S,5R)-5-(propylsulfanylmethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139653715
1-[(2R,4S,5R)-4-hex-2-ynoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611778
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl methylsulfanylformate
CID 139653759
1-[(2R,4S,5R)-4-prop-2-ynoxy-5-(tributylsilyloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611651
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl N-cyclohexyl-N-ethylcarbamate
CID 139611558
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octanoate
CID 139611605
1-[(2R,4S,5R)-4-but-2-ynoxy-5-(methoxymethoxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611846
decyl [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl carbonate
CID 139611593
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate
CID 139611536
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl hexylsulfanylformate
CID 139653847

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 139611729) is 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is COCOC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1OCC#CC(C)(C)C.
What is the InChIKey of 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is RGEOSSTYGNVGML-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H25F3N2O6/c1-18(2,3)6-5-7-29-13-8-15(30-14(13)10-28-11-27-4)24-9-12(19(20,21)22)16(25)23-17(24)26/h9,13-15H,7-8,10-11H2,1-4H3,(H,23,25,26)/t13-,14+,15+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 434.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 139611729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).