cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid

C19H21FN2O5 — CID 67282547

IUPACcis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCOCOc1ccc(F)cc1[C@]1(COc2cnc(C)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C19H21FN2O5/c1-11-17(8-21-12(2)22-11)26-9-19(7-15(19)18(23)24)14-6-13(20)4-5-16(14)27-10-25-3/h4-6,8,15H,7,9-10H2,1-3H3,(H,23,24)/t15-,19+/m0/s1
InChIKeyORBJXBLRZGBVOO-HNAYVOBHSA-N
MW376.38 g/mol
LogP2.64
Rot. Bonds8

About cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67282547) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID67282547
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Namecis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCOCOc1ccc(F)cc1[C@]1(COc2cnc(C)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C19H21FN2O5/c1-11-17(8-21-12(2)22-11)26-9-19(7-15(19)18(23)24)14-6-13(20)4-5-16(14)27-10-25-3/h4-6,8,15H,7,9-10H2,1-3H3,(H,23,24)/t15-,19+/m0/s1
InChIKeyORBJXBLRZGBVOO-HNAYVOBHSA-N
XLogP2.64
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid (CID 67282547) is cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid is COCOc1ccc(F)cc1[C@]1(COc2cnc(C)nc2C)C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ORBJXBLRZGBVOO-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-11-17(8-21-12(2)22-11)26-9-19(7-15(19)18(23)24)14-6-13(20)4-5-16(14)27-10-25-3/h4-6,8,15H,7,9-10H2,1-3H3,(H,23,24)/t15-,19+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 376.38 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-[5-fluoro-2-(methoxymethoxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67282547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).