2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid

C25H27N3O4 — CID 53321438

IUPAC2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCC2OCCc3ccccc32)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C25H27N3O4/c1-25(2,23(29)30)18-9-6-8-17(13-18)20-14-22(28-24(27-20)31-3)26-15-21-19-10-5-4-7-16(19)11-12-32-21/h4-10,13-14,21H,11-12,15H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyIPPGLWFBERIWET-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.24
Rot. Bonds7

About 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid

2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid (PubChem CID 53321438) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
PubChem CID53321438
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCOc1nc(NCC2OCCc3ccccc32)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C25H27N3O4/c1-25(2,23(29)30)18-9-6-8-17(13-18)20-14-22(28-24(27-20)31-3)26-15-21-19-10-5-4-7-16(19)11-12-32-21/h4-10,13-14,21H,11-12,15H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyIPPGLWFBERIWET-UHFFFAOYSA-N
XLogP4.24
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
2-(2-Fluoro-5-{2-methoxy-6-[2-(4-trifluoromethoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-phenyl)-2-methyl-propionic acid
CID 11684638
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate
CID 18315620
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate
CID 18315701
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl cyclohexanecarboxylate
CID 18315819
1-[4-[[4-(4-Fluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
CID 46185753
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 54479847
4-(3-{2-Methoxy-6-[2-(4-trifluoromethoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-phenyl)-tetrahydro-pyran-4-carboxylic acid methyl ester
CID 57636130
[6-(Benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 58119260
[(1R)-2-[[6-(3,5-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68992643
4-(3-{2-Methoxy-6-[2-(4-trifluoromethoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-phenyl)-tetrahydro-pyran-4-carboxylic acid
CID 86615706
[(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 87647812

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid (CID 53321438) is 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid is COc1nc(NCC2OCCc3ccccc32)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1.
What is the InChIKey of 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is IPPGLWFBERIWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2,23(29)30)18-9-6-8-17(13-18)20-14-22(28-24(27-20)31-3)26-15-21-19-10-5-4-7-16(19)11-12-32-21/h4-10,13-14,21H,11-12,15H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 433.51 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 53321438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).