2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid

C15H17N3O3 — CID 82169750

IUPAC2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCCc1cccc(OCc2nc(NC)cc(C(=O)O)n2)c1
InChIInChI=1S/C15H17N3O3/c1-3-10-5-4-6-11(7-10)21-9-14-17-12(15(19)20)8-13(16-2)18-14/h4-8H,3,9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyIJEHAXYIBBAGEW-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.36
Rot. Bonds6

About 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid

2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid (PubChem CID 82169750) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
PubChem CID82169750
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCCc1cccc(OCc2nc(NC)cc(C(=O)O)n2)c1
InChIInChI=1S/C15H17N3O3/c1-3-10-5-4-6-11(7-10)21-9-14-17-12(15(19)20)8-13(16-2)18-14/h4-8H,3,9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyIJEHAXYIBBAGEW-UHFFFAOYSA-N
XLogP2.36
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxyphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169766
6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82169751
2-[2-(2-ethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169776
4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 82225632
6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82168817
2-(3-ethylphenoxy)-N'-methylacetohydrazide
CID 116820670
2-[(4-fluorophenoxy)methyl]-6-(propylamino)pyrimidine-4-carboxylic acid
CID 82169959
4-(3-ethylphenoxy)pyridine-2-carboxylic acid
CID 43326028
6-(diethylamino)-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
CID 82170225
6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
CID 82168815
6-[[3-(hydroxymethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 106903344
2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169782

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid (CID 82169750) is 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid is CCc1cccc(OCc2nc(NC)cc(C(=O)O)n2)c1.
What is the InChIKey of 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid?
The InChIKey is IJEHAXYIBBAGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-10-5-4-6-11(7-10)21-9-14-17-12(15(19)20)8-13(16-2)18-14/h4-8H,3,9H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid?
2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).