2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C28H31N3O4 — CID 67019072

IUPAC2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCC(=O)c1ccc(-c2ncc(C)c(CNCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C28H31N3O4/c1-18-16-30-28(21-6-4-20(5-7-21)19(2)32)31-26(18)17-29-12-3-13-35-24-10-11-25-22(14-24)8-9-23(25)15-27(33)34/h4-7,10-11,14,16,23,29H,3,8-9,12-13,15,17H2,1-2H3,(H,33,34)/t23-/m0/s1
InChIKeyUQBVBIILACBRNU-QHCPKHFHSA-N
MW473.57 g/mol
LogP4.72
Rot. Bonds11

About 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67019072) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID67019072
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCC(=O)c1ccc(-c2ncc(C)c(CNCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIInChI=1S/C28H31N3O4/c1-18-16-30-28(21-6-4-20(5-7-21)19(2)32)31-26(18)17-29-12-3-13-35-24-10-11-25-22(14-24)8-9-23(25)15-27(33)34/h4-7,10-11,14,16,23,29H,3,8-9,12-13,15,17H2,1-2H3,(H,33,34)/t23-/m0/s1
InChIKeyUQBVBIILACBRNU-QHCPKHFHSA-N
XLogP4.72
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67019072) is 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CC(=O)c1ccc(-c2ncc(C)c(CNCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1.
What is the InChIKey of 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is UQBVBIILACBRNU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-18-16-30-28(21-6-4-20(5-7-21)19(2)32)31-26(18)17-29-12-3-13-35-24-10-11-25-22(14-24)8-9-23(25)15-27(33)34/h4-7,10-11,14,16,23,29H,3,8-9,12-13,15,17H2,1-2H3,(H,33,34)/t23-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 473.57 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[2-(4-acetylphenyl)-5-methylpyrimidin-4-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67019072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).