4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid

C17H21N3O3 — CID 122059012

IUPAC4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1cc(OCc2ccccc2)ncn1
InChIInChI=1S/C17H21N3O3/c1-17(2,9-8-16(21)22)20-14-10-15(19-12-18-14)23-11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyBMOHKAAZNIZKGY-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.11
Rot. Bonds8

About 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid

4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid (PubChem CID 122059012) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid
PubChem CID122059012
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1cc(OCc2ccccc2)ncn1
InChIInChI=1S/C17H21N3O3/c1-17(2,9-8-16(21)22)20-14-10-15(19-12-18-14)23-11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyBMOHKAAZNIZKGY-UHFFFAOYSA-N
XLogP3.11
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic 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 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid (CID 122059012) is 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid is CC(C)(CCC(=O)O)Nc1cc(OCc2ccccc2)ncn1.
What is the InChIKey of 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid?
The InChIKey is BMOHKAAZNIZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,9-8-16(21)22)20-14-10-15(19-12-18-14)23-11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid?
4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(6-phenylmethoxypyrimidin-4-yl)amino]pentanoic acid is sourced from PubChem (CID 122059012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).