6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid

C14H23N3O3 — CID 66318117

IUPAC6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid
SMILESCCOc1cc(NC(C)CCCC(C)C(=O)O)ncn1
InChIInChI=1S/C14H23N3O3/c1-4-20-13-8-12(15-9-16-13)17-11(3)7-5-6-10(2)14(18)19/h8-11H,4-7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyILHCEBAALDBWQO-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.57
Rot. Bonds9

About 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid

6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid (PubChem CID 66318117) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid
PubChem CID66318117
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid
SMILESCCOc1cc(NC(C)CCCC(C)C(=O)O)ncn1
InChIInChI=1S/C14H23N3O3/c1-4-20-13-8-12(15-9-16-13)17-11(3)7-5-6-10(2)14(18)19/h8-11H,4-7H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyILHCEBAALDBWQO-UHFFFAOYSA-N
XLogP2.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[(4-Tert-butylcyclohexyl)amino]pyrimidin-4-yl] butanoate
CID 67664776
(2S)-2-[(6-methoxypyrimidin-4-yl)amino]-5,5-dimethylhexanoic acid
CID 172210171
(2S)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-5,5-dimethylhexanoic acid
CID 172210239
5,5-Dimethylhexanoic acid;6-methoxypyrimidin-4-amine
CID 172309226
7-[(4-Methoxypyrimidin-2-yl)amino]heptanoic acid
CID 43378929
2-Cyclohexyl-2-[(4-methoxypyrimidin-2-yl)amino]acetic acid
CID 54901729
4-[(4-Methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 54921379
3-[(4-Methoxypyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 55147108
4-[2-[(4-Methoxypyrimidin-2-yl)amino]ethyl]heptanoic acid
CID 64344543
4-[2-[(4-Methoxypyrimidin-2-yl)amino]ethyl]-5-methylhexanoic acid
CID 64347100
4-Ethyl-6-[(4-methoxypyrimidin-2-yl)amino]hexanoic acid
CID 64348443
6-[(4-Methoxypyrimidin-2-yl)amino]-4-methylhexanoic acid
CID 64363757

Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid?
The IUPAC name of 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid (CID 66318117) is 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid is CCOc1cc(NC(C)CCCC(C)C(=O)O)ncn1.
What is the InChIKey of 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid?
The InChIKey is ILHCEBAALDBWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-20-13-8-12(15-9-16-13)17-11(3)7-5-6-10(2)14(18)19/h8-11H,4-7H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid?
6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid has a molecular weight of 281.36 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-ethoxypyrimidin-4-yl)amino]-2-methylheptanoic acid is sourced from PubChem (CID 66318117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).