5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid

C13H21N3O3 — CID 82017186

IUPAC5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCCOc1ncnc(NCC(C)CCC(=O)O)c1C
InChIInChI=1S/C13H21N3O3/c1-4-19-13-10(3)12(15-8-16-13)14-7-9(2)5-6-11(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyPBDVDXFGVLIWCZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.10
Rot. Bonds8

About 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid

5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 82017186) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
PubChem CID82017186
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCCOc1ncnc(NCC(C)CCC(=O)O)c1C
InChIInChI=1S/C13H21N3O3/c1-4-19-13-10(3)12(15-8-16-13)14-7-9(2)5-6-11(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyPBDVDXFGVLIWCZ-UHFFFAOYSA-N
XLogP2.10
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-4-methylhexanoic acid
CID 66331320
1-N-(6-ethoxy-5-methylpyrimidin-4-yl)propane-1,2-diamine
CID 66326356
methyl 3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]propanoate
CID 66326780
4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 66326883
3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]hexan-1-ol
CID 106115794
4-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]butanamide
CID 66326842
3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 66325613
4-[(6-methoxy-5-methylpyrimidin-4-yl)amino]pentanoic acid
CID 66334158
6-ethoxy-5-methyl-N-(5-methylhexyl)pyrimidin-4-amine
CID 115326240
methyl 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 66326146
N-(3,3-dimethylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 113457874
3-[2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 83114298

Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid (CID 82017186) is 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid is CCOc1ncnc(NCC(C)CCC(=O)O)c1C.
What is the InChIKey of 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is PBDVDXFGVLIWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-19-13-10(3)12(15-8-16-13)14-7-9(2)5-6-11(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid?
5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82017186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).