4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid

C18H23N3O3 — CID 122127500

IUPAC4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCOc1ccccc1-c1ncc(CNCCC(C)(C)C(=O)O)cn1
InChIInChI=1S/C18H23N3O3/c1-18(2,17(22)23)8-9-19-10-13-11-20-16(21-12-13)14-6-4-5-7-15(14)24-3/h4-7,11-12,19H,8-10H2,1-3H3,(H,22,23)
InChIKeyNRQYQXBZZHSATM-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.74
Rot. Bonds8

About 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid

4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127500) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127500
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid
SMILESCOc1ccccc1-c1ncc(CNCCC(C)(C)C(=O)O)cn1
InChIInChI=1S/C18H23N3O3/c1-18(2,17(22)23)8-9-19-10-13-11-20-16(21-12-13)14-6-4-5-7-15(14)24-3/h4-7,11-12,19H,8-10H2,1-3H3,(H,22,23)
InChIKeyNRQYQXBZZHSATM-UHFFFAOYSA-N
XLogP2.74
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127481
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126903
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
N'-[2-(2-methoxyphenyl)pyrimidin-5-yl]propane-1,3-diamine
CID 117212394
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid
CID 122035871
4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126933
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
2-(2-methoxyphenyl)-5-methylpyrimidine
CID 155698550
N-[[2-(2-chlorophenyl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 62755352

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid (CID 122127500) is 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid is COc1ccccc1-c1ncc(CNCCC(C)(C)C(=O)O)cn1.
What is the InChIKey of 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is NRQYQXBZZHSATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,17(22)23)8-9-19-10-13-11-20-16(21-12-13)14-6-4-5-7-15(14)24-3/h4-7,11-12,19H,8-10H2,1-3H3,(H,22,23).
What are the key properties of 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid?
4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).