2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid

C27H29N5O4 — CID 118134543

IUPAC2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid
SMILESCCC(CC)(COc1cc(C)c(-c2cnc(-c3ncc(-c4ccc(OC)cc4)[nH]3)nc2)cn1)C(=O)O
InChIInChI=1S/C27H29N5O4/c1-5-27(6-2,26(33)34)16-36-23-11-17(3)21(14-28-23)19-12-29-24(30-13-19)25-31-15-22(32-25)18-7-9-20(35-4)10-8-18/h7-15H,5-6,16H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyNXVFOBMCESNTTJ-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.18
Rot. Bonds10

About 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid

2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid (PubChem CID 118134543) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid
PubChem CID118134543
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid
SMILESCCC(CC)(COc1cc(C)c(-c2cnc(-c3ncc(-c4ccc(OC)cc4)[nH]3)nc2)cn1)C(=O)O
InChIInChI=1S/C27H29N5O4/c1-5-27(6-2,26(33)34)16-36-23-11-17(3)21(14-28-23)19-12-29-24(30-13-19)25-31-15-22(32-25)18-7-9-20(35-4)10-8-18/h7-15H,5-6,16H2,1-4H3,(H,31,32)(H,33,34)
InChIKeyNXVFOBMCESNTTJ-UHFFFAOYSA-N
XLogP5.18
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid (CID 118134543) is 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid is CCC(CC)(COc1cc(C)c(-c2cnc(-c3ncc(-c4ccc(OC)cc4)[nH]3)nc2)cn1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid?
The InChIKey is NXVFOBMCESNTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-5-27(6-2,26(33)34)16-36-23-11-17(3)21(14-28-23)19-12-29-24(30-13-19)25-31-15-22(32-25)18-7-9-20(35-4)10-8-18/h7-15H,5-6,16H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid?
2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid has a molecular weight of 487.56 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[5-[2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]pyrimidin-5-yl]-4-methyl-2-pyridinyl]oxymethyl]butanoic acid is sourced from PubChem (CID 118134543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).