2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid

C16H19N3O2 — CID 122060341

IUPAC2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1ccnc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H19N3O2/c1-2-3-9-13(16(20)21)18-14-10-11-17-15(19-14)12-7-5-4-6-8-12/h4-8,10-11,13H,2-3,9H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyCXORVFRBRADOOD-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.20
Rot. Bonds7

About 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid

2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid (PubChem CID 122060341) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid
PubChem CID122060341
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1ccnc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H19N3O2/c1-2-3-9-13(16(20)21)18-14-10-11-17-15(19-14)12-7-5-4-6-8-12/h4-8,10-11,13H,2-3,9H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyCXORVFRBRADOOD-UHFFFAOYSA-N
XLogP3.20
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methylpyrimidin-4-yl)amino]hexanoic acid
CID 122062830
2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122060352
(2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122062866
(2S)-2-[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122062861
6-(1-carboxypentylamino)pyridine-2-carboxylic acid
CID 122060298
2-[(2-phenylpyrimidin-5-yl)methylamino]hexanoic acid
CID 91671248
2-[(4-methylpyrimidin-2-yl)amino]hexanoic acid
CID 62959796
(2S)-2-[(5-carbamoyl-2-pyridinyl)amino]hexanoic acid
CID 122062714
2-[(5-iodo-2-pyridinyl)amino]hexanoic acid
CID 122060460
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid
CID 122060414
(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid
CID 122062726
2-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 110431099

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid (CID 122060341) is 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid is CCCCC(Nc1ccnc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is CXORVFRBRADOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-3-9-13(16(20)21)18-14-10-11-17-15(19-14)12-7-5-4-6-8-12/h4-8,10-11,13H,2-3,9H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid?
2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 285.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 122060341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).