2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C27H30ClF2N3O4 — CID 142803058

IUPAC2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(Cl)c2)Cc2cccc(OC(C)(F)F)c2)nc1
InChIInChI=1S/C27H30ClF2N3O4/c1-5-18-15-31-25(32-16-18)33(17-20-7-6-8-21(13-20)36-27(4,29)30)12-11-19-9-10-23(22(28)14-19)37-26(2,3)24(34)35/h6-10,13-16H,5,11-12,17H2,1-4H3,(H,34,35)
InChIKeyYKVYQUSKKSJALJ-UHFFFAOYSA-N
MW534.00 g/mol
LogP6.18
Rot. Bonds12

About 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 142803058) has the molecular formula C27H30ClF2N3O4 and a molecular weight of 534.00 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID142803058
Molecular FormulaC27H30ClF2N3O4
Molecular Weight534.00 g/mol
Exact Mass533.19
IUPAC Name2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(Cl)c2)Cc2cccc(OC(C)(F)F)c2)nc1
InChIInChI=1S/C27H30ClF2N3O4/c1-5-18-15-31-25(32-16-18)33(17-20-7-6-8-21(13-20)36-27(4,29)30)12-11-19-9-10-23(22(28)14-19)37-26(2,3)24(34)35/h6-10,13-16H,5,11-12,17H2,1-4H3,(H,34,35)
InChIKeyYKVYQUSKKSJALJ-UHFFFAOYSA-N
XLogP6.18
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10238266
2-[4-[2-[(2-chloro-4-fluorophenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643212
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
2-[4-[2-[(5-ethylpyrimidin-2-yl)-(thiophen-2-ylmethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643114
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
CID 59643264
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
CID 59643321
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
2-methyl-2-[3-[2-(4-phenylmethoxyphenyl)ethyl]phenoxy]propanoic acid
CID 159395535
2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803223
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643123
2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid
CID 59643368
4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
CID 59643341

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 142803058) is 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid is CCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)c(Cl)c2)Cc2cccc(OC(C)(F)F)c2)nc1.
What is the InChIKey of 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YKVYQUSKKSJALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N3O4/c1-5-18-15-31-25(32-16-18)33(17-20-7-6-8-21(13-20)36-27(4,29)30)12-11-19-9-10-23(22(28)14-19)37-26(2,3)24(34)35/h6-10,13-16H,5,11-12,17H2,1-4H3,(H,34,35).
What are the key properties of 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 534.00 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142803058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).