5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid

C13H21N3O2 — CID 175558789

IUPAC5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid
SMILESCC(C)(C)CCC(NCc1cncnc1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-13(2,3)5-4-11(12(17)18)16-8-10-6-14-9-15-7-10/h6-7,9,11,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeySANWOBPZEYTQJR-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.85
Rot. Bonds6

About 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid

5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid (PubChem CID 175558789) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid
PubChem CID175558789
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid
SMILESCC(C)(C)CCC(NCc1cncnc1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-13(2,3)5-4-11(12(17)18)16-8-10-6-14-9-15-7-10/h6-7,9,11,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeySANWOBPZEYTQJR-UHFFFAOYSA-N
XLogP1.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dimethyl-2-(quinolin-3-ylmethylamino)hexanoic acid
CID 175558772
(2S)-2-(isoquinolin-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496542
(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
5,5-dimethyl-2-(5,6,7,8-tetrahydroquinolin-3-ylmethylamino)hexanoic acid;methanesulfonic acid
CID 174219512
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
5,5-dimethyl-2-(quinolin-2-ylmethylamino)hexanoic acid
CID 175558784
5,5-dimethyl-2-[(3-pyrrolidin-1-ylphenyl)methylamino]hexanoic acid
CID 174215764
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid
CID 170974045
N-tert-butyl-2-(pyrimidin-5-ylmethylamino)propanamide
CID 112688824
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
5,5-dimethyl-2-[(1-methylindazol-4-yl)methylamino]hexanoic acid
CID 175558811

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid?
The IUPAC name of 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid (CID 175558789) is 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid?
The canonical SMILES for 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid is CC(C)(C)CCC(NCc1cncnc1)C(=O)O.
What is the InChIKey of 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid?
The InChIKey is SANWOBPZEYTQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)5-4-11(12(17)18)16-8-10-6-14-9-15-7-10/h6-7,9,11,16H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid?
5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(pyrimidin-5-ylmethylamino)hexanoic acid is sourced from PubChem (CID 175558789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).