2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid

C17H21N3O2 — CID 91671248

IUPAC2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
SMILESCCCCC(NCc1cnc(-c2ccccc2)nc1)C(=O)O
InChIInChI=1S/C17H21N3O2/c1-2-3-9-15(17(21)22)18-10-13-11-19-16(20-12-13)14-7-5-4-6-8-14/h4-8,11-12,15,18H,2-3,9-10H2,1H3,(H,21,22)
InChIKeyCTUKGCZTQYSRFH-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.88
Rot. Bonds8

About 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid

2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid (PubChem CID 91671248) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
PubChem CID91671248
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
SMILESCCCCC(NCc1cnc(-c2ccccc2)nc1)C(=O)O
InChIInChI=1S/C17H21N3O2/c1-2-3-9-15(17(21)22)18-10-13-11-19-16(20-12-13)14-7-5-4-6-8-14/h4-8,11-12,15,18H,2-3,9-10H2,1H3,(H,21,22)
InChIKeyCTUKGCZTQYSRFH-UHFFFAOYSA-N
XLogP2.88
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-(benzylamino)nonanoic acid
CID 54889620
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid
CID 122060341
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
2-amino-N-(2-phenylpyrimidin-5-yl)hexanamide
CID 60854044
2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid
CID 120510162
4-(benzylamino)-2-hydroxy-2-methyloctan-3-one
CID 14791550
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]hexanoic acid
CID 103243285
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid?
The IUPAC name of 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid (CID 91671248) is 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid.
What is the SMILES notation for 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid?
The canonical SMILES for 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid is CCCCC(NCc1cnc(-c2ccccc2)nc1)C(=O)O.
What is the InChIKey of 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid?
The InChIKey is CTUKGCZTQYSRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-3-9-15(17(21)22)18-10-13-11-19-16(20-12-13)14-7-5-4-6-8-14/h4-8,11-12,15,18H,2-3,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid?
2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid is sourced from PubChem (CID 91671248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).