4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid

C15H25N3O2 — CID 122127481

IUPAC4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cnc(C(C)(C)C)nc1)C(=O)O
InChIInChI=1S/C15H25N3O2/c1-14(2,3)12-17-9-11(10-18-12)8-16-7-6-15(4,5)13(19)20/h9-10,16H,6-8H2,1-5H3,(H,19,20)
InChIKeyZELBKEDKDPDIEZ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.36
Rot. Bonds6

About 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid

4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127481) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127481
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cnc(C(C)(C)C)nc1)C(=O)O
InChIInChI=1S/C15H25N3O2/c1-14(2,3)12-17-9-11(10-18-12)8-16-7-6-15(4,5)13(19)20/h9-10,16H,6-8H2,1-5H3,(H,19,20)
InChIKeyZELBKEDKDPDIEZ-UHFFFAOYSA-N
XLogP2.36
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-tert-butylpyrimidin-5-yl)methyl]ethanamine
CID 62755323
4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127500
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127216
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127045
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126903
2-[(2-tert-butylpyrimidin-5-yl)methylamino]-2-methylpropanamide
CID 114276605
tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 114276626
2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
CID 122126715
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 122127415

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid (CID 122127481) is 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1cnc(C(C)(C)C)nc1)C(=O)O.
What is the InChIKey of 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is ZELBKEDKDPDIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-14(2,3)12-17-9-11(10-18-12)8-16-7-6-15(4,5)13(19)20/h9-10,16H,6-8H2,1-5H3,(H,19,20).
What are the key properties of 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid?
4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).