cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid

C17H16F2N2O3 — CID 67283064

IUPACcis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
SMILESCc1ncc(OC(c2cc(F)cc(F)c2)[C@@H]2C[C@@H]2C(=O)O)c(C)n1
InChIInChI=1S/C17H16F2N2O3/c1-8-15(7-20-9(2)21-8)24-16(13-6-14(13)17(22)23)10-3-11(18)5-12(19)4-10/h3-5,7,13-14,16H,6H2,1-2H3,(H,22,23)/t13-,14+,16?/m1/s1
InChIKeyGTYYVMMKWHAMGE-CNYCQXTOSA-N
MW334.32 g/mol
LogP3.21
Rot. Bonds5

About cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 67283064) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID67283064
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namecis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
SMILESCc1ncc(OC(c2cc(F)cc(F)c2)[C@@H]2C[C@@H]2C(=O)O)c(C)n1
InChIInChI=1S/C17H16F2N2O3/c1-8-15(7-20-9(2)21-8)24-16(13-6-14(13)17(22)23)10-3-11(18)5-12(19)4-10/h3-5,7,13-14,16H,6H2,1-2H3,(H,22,23)/t13-,14+,16?/m1/s1
InChIKeyGTYYVMMKWHAMGE-CNYCQXTOSA-N
XLogP3.21
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid (CID 67283064) is cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid is Cc1ncc(OC(c2cc(F)cc(F)c2)[C@@H]2C[C@@H]2C(=O)O)c(C)n1.
What is the InChIKey of cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is GTYYVMMKWHAMGE-CNYCQXTOSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-8-15(7-20-9(2)21-8)24-16(13-6-14(13)17(22)23)10-3-11(18)5-12(19)4-10/h3-5,7,13-14,16H,6H2,1-2H3,(H,22,23)/t13-,14+,16?/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 334.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(3,5-difluorophenyl)-(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67283064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).