2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid

C27H29N3O5 — CID 53323126

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2ncc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIInChI=1S/C27H29N3O5/c1-4-30(27(33)18-6-7-18)16-20-13-19(26-28-14-21(34-2)15-29-26)8-9-22(20)23-11-17(12-25(31)32)5-10-24(23)35-3/h5,8-11,13-15,18H,4,6-7,12,16H2,1-3H3,(H,31,32)
InChIKeyXBEGSMBAOUVMHZ-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.21
Rot. Bonds10

About 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 53323126) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID53323126
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2ncc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIInChI=1S/C27H29N3O5/c1-4-30(27(33)18-6-7-18)16-20-13-19(26-28-14-21(34-2)15-29-26)8-9-22(20)23-11-17(12-25(31)32)5-10-24(23)35-3/h5,8-11,13-15,18H,4,6-7,12,16H2,1-3H3,(H,31,32)
InChIKeyXBEGSMBAOUVMHZ-UHFFFAOYSA-N
XLogP4.21
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid (CID 53323126) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(-c2ncc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is XBEGSMBAOUVMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-4-30(27(33)18-6-7-18)16-20-13-19(26-28-14-21(34-2)15-29-26)8-9-22(20)23-11-17(12-25(31)32)5-10-24(23)35-3/h5,8-11,13-15,18H,4,6-7,12,16H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 475.55 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxypyrimidin-2-yl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 53323126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).