5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione

C14H17N3O3 — CID 82171132

IUPAC5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione
SMILESCc1cccc(OCCC2=NC(=O)C(N)C(=O)N2)c1C
InChIInChI=1S/C14H17N3O3/c1-8-4-3-5-10(9(8)2)20-7-6-11-16-13(18)12(15)14(19)17-11/h3-5,12H,6-7,15H2,1-2H3,(H,16,17,18,19)
InChIKeyLDRMNBKPDYSXKP-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.45
Rot. Bonds4

About 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione

5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione (PubChem CID 82171132) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione
PubChem CID82171132
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione
SMILESCc1cccc(OCCC2=NC(=O)C(N)C(=O)N2)c1C
InChIInChI=1S/C14H17N3O3/c1-8-4-3-5-10(9(8)2)20-7-6-11-16-13(18)12(15)14(19)17-11/h3-5,12H,6-7,15H2,1-2H3,(H,16,17,18,19)
InChIKeyLDRMNBKPDYSXKP-UHFFFAOYSA-N
XLogP0.45
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethoxy)-2,3-dimethylbenzene
CID 15086422
1-[2-(2,3-dimethylphenoxy)ethyl]-1-methylhydrazine
CID 82281839
2-[2-(2,3-dimethylphenoxy)ethyl]aniline
CID 55079573
2-[4-[3-(2,3-dimethylphenoxy)propoxy]phenyl]ethanamine
CID 82353285
2-[2-(2,3-dimethylphenoxy)ethyl]-1,3-thiazole-5-carbohydrazide
CID 82423897
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
2-(2,3-dimethylphenoxy)ethyl 2-methylprop-2-enoate
CID 151897080
1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
1-[4-(3-methoxyphenoxy)butoxy]-2,3-dimethylbenzene
CID 2252067
3-(2,3-dimethylphenoxy)propanethioamide
CID 7745565
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-(2,3-dimethylphenoxy)-N-methylethanamine
CID 50965380

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione (CID 82171132) is 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione is Cc1cccc(OCCC2=NC(=O)C(N)C(=O)N2)c1C.
What is the InChIKey of 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione?
The InChIKey is LDRMNBKPDYSXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8-4-3-5-10(9(8)2)20-7-6-11-16-13(18)12(15)14(19)17-11/h3-5,12H,6-7,15H2,1-2H3,(H,16,17,18,19).
What are the key properties of 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione?
5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione has a molecular weight of 275.31 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 82171132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).