2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid

C14H23N3O3 — CID 107474919

IUPAC2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCCOc1cc(NCC(CC(C)(C)C)C(=O)O)ncn1
InChIInChI=1S/C14H23N3O3/c1-5-20-12-6-11(16-9-17-12)15-8-10(13(18)19)7-14(2,3)4/h6,9-10H,5,7-8H2,1-4H3,(H,18,19)(H,15,16,17)
InChIKeyHOMQSEVIDNSIOG-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.42
Rot. Bonds7

About 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid

2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474919) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107474919
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCCOc1cc(NCC(CC(C)(C)C)C(=O)O)ncn1
InChIInChI=1S/C14H23N3O3/c1-5-20-12-6-11(16-9-17-12)15-8-10(13(18)19)7-14(2,3)4/h6,9-10H,5,7-8H2,1-4H3,(H,18,19)(H,15,16,17)
InChIKeyHOMQSEVIDNSIOG-UHFFFAOYSA-N
XLogP2.42
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107474919) is 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid is CCOc1cc(NCC(CC(C)(C)C)C(=O)O)ncn1.
What is the InChIKey of 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is HOMQSEVIDNSIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-20-12-6-11(16-9-17-12)15-8-10(13(18)19)7-14(2,3)4/h6,9-10H,5,7-8H2,1-4H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 281.36 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).