3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid

C17H20N4O2 — CID 122064676

IUPAC3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(N2CCc3ccccc32)ncn1)C(=O)O
InChIInChI=1S/C17H20N4O2/c1-12(17(22)23)10-20(2)15-9-16(19-11-18-15)21-8-7-13-5-3-4-6-14(13)21/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyVSBMSXCTCBGHKV-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.33
Rot. Bonds5

About 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid

3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 122064676) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
PubChem CID122064676
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(N2CCc3ccccc32)ncn1)C(=O)O
InChIInChI=1S/C17H20N4O2/c1-12(17(22)23)10-20(2)15-9-16(19-11-18-15)21-8-7-13-5-3-4-6-14(13)21/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyVSBMSXCTCBGHKV-UHFFFAOYSA-N
XLogP2.33
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-6-(2,3-dihydroindol-1-yl)-N-methylpyrimidin-4-amine
CID 112859475
2-methyl-3-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propanoic acid
CID 122064992
(2R)-1-[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 122051662
2-methyl-3-[methyl-(6-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
CID 122064665
1-(6-fluoropyrimidin-4-yl)-2,3-dihydroindole
CID 115416366
N-benzyl-6-(2,3-dihydroindol-1-yl)-N,2-dimethylpyrimidin-4-amine
CID 112872223
6-(2,3-dihydroindol-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 46179343
1-[6-(2,3-dihydroindol-1-yl)-4-methyl-3-pyridinyl]ethanol
CID 102545847
2-methyl-3-[methyl-(6-propoxypyrimidin-4-yl)amino]propanoic acid
CID 66333588
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,3-dihydroindol-1-yl)pyrimidine-4-carboxamide
CID 109356572
2-(2,3-dihydroindol-1-yl)-N-(2-hydroxypropyl)pyridine-4-carboxamide
CID 84574120
6-(2,3-dihydroindol-1-yl)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109356545

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid (CID 122064676) is 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid is CC(CN(C)c1cc(N2CCc3ccccc32)ncn1)C(=O)O.
What is the InChIKey of 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is VSBMSXCTCBGHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12(17(22)23)10-20(2)15-9-16(19-11-18-15)21-8-7-13-5-3-4-6-14(13)21/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid?
3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 312.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).