6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid

C13H21N3O3 — CID 66319001

IUPAC6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid
SMILESCCOc1cc(NCCC(C)CCC(=O)O)ncn1
InChIInChI=1S/C13H21N3O3/c1-3-19-12-8-11(15-9-16-12)14-7-6-10(2)4-5-13(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyRFYHWNOAGMSFEB-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.18
Rot. Bonds9

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

6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid (PubChem CID 66319001) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid
PubChem CID66319001
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid
SMILESCCOc1cc(NCCC(C)CCC(=O)O)ncn1
InChIInChI=1S/C13H21N3O3/c1-3-19-12-8-11(15-9-16-12)14-7-6-10(2)4-5-13(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyRFYHWNOAGMSFEB-UHFFFAOYSA-N
XLogP2.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S*,4S*)-1-(2-amino-6-methoxy-4-pyrimidinyl)-4-propyl-3-pyrrolidinecarboxylic acid
CID 72872612
[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
4-[(6-Ethoxy-2-methylpyrimidin-4-yl)amino]butanoic acid
CID 15700752
6-[(4-Methoxypyrimidin-2-yl)amino]hexanoic acid
CID 43378923
7-[(4-Methoxypyrimidin-2-yl)amino]heptanoic acid
CID 43378929
3-[1-(4-Methoxypyrimidin-2-yl)piperidin-4-yl]propanoic acid
CID 55049653
Methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate
CID 60678244
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

Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid?
The IUPAC name of 6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid (CID 66319001) is 6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid is CCOc1cc(NCCC(C)CCC(=O)O)ncn1.
What is the InChIKey of 6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid?
The InChIKey is RFYHWNOAGMSFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-19-12-8-11(15-9-16-12)14-7-6-10(2)4-5-13(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid?
6-[(6-ethoxypyrimidin-4-yl)amino]-4-methylhexanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.18, 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]-4-methylhexanoic acid is sourced from PubChem (CID 66319001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).