4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid

C22H27N3O4 — CID 118679704

IUPAC4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid
SMILESCN(C)c1ncc(C2=C(COc3ccc(CCCC(=O)O)cc3)COCC2)cn1
InChIInChI=1S/C22H27N3O4/c1-25(2)22-23-12-17(13-24-22)20-10-11-28-14-18(20)15-29-19-8-6-16(7-9-19)4-3-5-21(26)27/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,26,27)
InChIKeyRGGCWAFTGQDYIK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.20
Rot. Bonds9

About 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid

4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid (PubChem CID 118679704) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid
PubChem CID118679704
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid
SMILESCN(C)c1ncc(C2=C(COc3ccc(CCCC(=O)O)cc3)COCC2)cn1
InChIInChI=1S/C22H27N3O4/c1-25(2)22-23-12-17(13-24-22)20-10-11-28-14-18(20)15-29-19-8-6-16(7-9-19)4-3-5-21(26)27/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,26,27)
InChIKeyRGGCWAFTGQDYIK-UHFFFAOYSA-N
XLogP3.20
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid
CID 139476601
methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate
CID 118679821
4-[4-[[2-(2-methylphenyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid
CID 118679788
methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate
CID 118679792
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091
4-[4-[(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylmethylamino)methyl]phenyl]butanoic acid
CID 155958761
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
4-[4-[hydroxy(methyl)amino]phenyl]butanoic acid
CID 147230924
3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid
CID 139477283
5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
CID 139921983
3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid
CID 82224413

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid (CID 118679704) is 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid is CN(C)c1ncc(C2=C(COc3ccc(CCCC(=O)O)cc3)COCC2)cn1.
What is the InChIKey of 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid?
The InChIKey is RGGCWAFTGQDYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-25(2)22-23-12-17(13-24-22)20-10-11-28-14-18(20)15-29-19-8-6-16(7-9-19)4-3-5-21(26)27/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,26,27).
What are the key properties of 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid?
4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118679704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).