2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid

C16H19N3O3 — CID 82169782

IUPAC2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCNc1cc(C(=O)O)nc(CCOc2cc(C)cc(C)c2)n1
InChIInChI=1S/C16H19N3O3/c1-10-6-11(2)8-12(7-10)22-5-4-14-18-13(16(20)21)9-15(17-3)19-14/h6-9H,4-5H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyMRLAHWWCNRYCQJ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.45
Rot. Bonds6

About 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid

2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid (PubChem CID 82169782) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid
PubChem CID82169782
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCNc1cc(C(=O)O)nc(CCOc2cc(C)cc(C)c2)n1
InChIInChI=1S/C16H19N3O3/c1-10-6-11(2)8-12(7-10)22-5-4-14-18-13(16(20)21)9-15(17-3)19-14/h6-9H,4-5H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyMRLAHWWCNRYCQJ-UHFFFAOYSA-N
XLogP2.45
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-ethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169776
2-[(3-methoxyphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169766
2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169750
6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82169751
2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169741
4-(3,5-dimethylphenoxy)-2-(methylamino)butanamide
CID 63040857
2-[(4-fluorophenoxy)methyl]-6-(propylamino)pyrimidine-4-carboxylic acid
CID 82169959
6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
CID 82168842
6-(methylamino)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 83872051
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
2-ethyl-6-(ethylamino)pyrimidine-4-carboxylic acid
CID 82169792
2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
CID 82129666

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid (CID 82169782) is 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid is CNc1cc(C(=O)O)nc(CCOc2cc(C)cc(C)c2)n1.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid?
The InChIKey is MRLAHWWCNRYCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10-6-11(2)8-12(7-10)22-5-4-14-18-13(16(20)21)9-15(17-3)19-14/h6-9H,4-5H2,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid?
2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).