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

C17H21F3N2O7 — CID 139643393

IUPAC1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-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)[nH]c2=O)O[C@@H]1COCOCCOC
InChIInChI=1S/C17H21F3N2O7/c1-3-4-28-12-7-14(29-13(12)9-27-10-26-6-5-25-2)22-8-11(17(18,19)20)15(23)21-16(22)24/h1,8,12-14H,4-7,9-10H2,2H3,(H,21,23,24)/t12-,13+,14+/m0/s1
InChIKeyCRELUNQKWXZAMZ-BFHYXJOUSA-N
MW422.36 g/mol
LogP0.50
Rot. Bonds10

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

1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 139643393) has the molecular formula C17H21F3N2O7 and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID139643393
Molecular FormulaC17H21F3N2O7
Molecular Weight422.36 g/mol
Exact Mass422.13
IUPAC Name1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-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)[nH]c2=O)O[C@@H]1COCOCCOC
InChIInChI=1S/C17H21F3N2O7/c1-3-4-28-12-7-14(29-13(12)9-27-10-26-6-5-25-2)22-8-11(17(18,19)20)15(23)21-16(22)24/h1,8,12-14H,4-7,9-10H2,2H3,(H,21,23,24)/t12-,13+,14+/m0/s1
InChIKeyCRELUNQKWXZAMZ-BFHYXJOUSA-N
XLogP0.50
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-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
[(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-(4,4-dimethylpent-2-ynoxy)-5-(methoxymethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611729
[(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
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
1-[(2R,4S,5R)-4-prop-2-ynoxy-5-(tributylsilyloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611651
3-benzoyl-1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643401
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octanoate
CID 139611605
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl hexylsulfanylformate
CID 139653847
O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 4-ethylbenzenecarbothioate
CID 139653725

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 139643393) is 1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-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)[nH]c2=O)O[C@@H]1COCOCCOC.
What is the InChIKey of 1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is CRELUNQKWXZAMZ-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H21F3N2O7/c1-3-4-28-12-7-14(29-13(12)9-27-10-26-6-5-25-2)22-8-11(17(18,19)20)15(23)21-16(22)24/h1,8,12-14H,4-7,9-10H2,2H3,(H,21,23,24)/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 422.36 g/mol, XLogP of 0.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-(2-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 139643393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).