2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

C23H30N4O3 — CID 59514571

IUPAC2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1ccc(Cc2ncc(CC(=O)O)c(N3CCCC3)n2)cc1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)14-20(28)25-18-8-6-16(7-9-18)12-19-24-15-17(13-21(29)30)22(26-19)27-10-4-5-11-27/h6-9,15H,4-5,10-14H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyOQGHYGCQIHVPKX-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.67
Rot. Bonds7

About 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 59514571) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
PubChem CID59514571
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCC(C)(C)CC(=O)Nc1ccc(Cc2ncc(CC(=O)O)c(N3CCCC3)n2)cc1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)14-20(28)25-18-8-6-16(7-9-18)12-19-24-15-17(13-21(29)30)22(26-19)27-10-4-5-11-27/h6-9,15H,4-5,10-14H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyOQGHYGCQIHVPKX-UHFFFAOYSA-N
XLogP3.67
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (CID 59514571) is 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is CC(C)(C)CC(=O)Nc1ccc(Cc2ncc(CC(=O)O)c(N3CCCC3)n2)cc1.
What is the InChIKey of 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is OQGHYGCQIHVPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,3)14-20(28)25-18-8-6-16(7-9-18)12-19-24-15-17(13-21(29)30)22(26-19)27-10-4-5-11-27/h6-9,15H,4-5,10-14H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 410.52 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).