5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione

C12H13N3O3 — CID 82171093

IUPAC5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione
SMILESCc1ccc(OCC2=NC(=O)C(N)C(=O)N2)cc1
InChIInChI=1S/C12H13N3O3/c1-7-2-4-8(5-3-7)18-6-9-14-11(16)10(13)12(17)15-9/h2-5,10H,6,13H2,1H3,(H,14,15,16,17)
InChIKeyQFRUBKOWJBLTOK-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.24
Rot. Bonds3

About 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione

5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione (PubChem CID 82171093) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione
PubChem CID82171093
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione
SMILESCc1ccc(OCC2=NC(=O)C(N)C(=O)N2)cc1
InChIInChI=1S/C12H13N3O3/c1-7-2-4-8(5-3-7)18-6-9-14-11(16)10(13)12(17)15-9/h2-5,10H,6,13H2,1H3,(H,14,15,16,17)
InChIKeyQFRUBKOWJBLTOK-UHFFFAOYSA-N
XLogP-0.24
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.24
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

5-amino-2-[2-(3-ethylphenoxy)ethyl]-1H-pyrimidine-4,6-dione
CID 82171128
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
6-[[methyl-[2-(4-methylphenoxy)ethyl]amino]methyl]-1,3,5-triazine-2,4-diamine
CID 26429610
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
4-[(4-methylphenoxy)methyl]pyrimidine
CID 70843199
5-(4-chlorophenyl)-5-methyl-3-[2-(4-methylphenoxy)ethyl]imidazolidine-2,4-dione
CID 4671924
1-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859393
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
[2-[(4-methylphenoxy)methyl]pyrimidin-5-yl]methanamine
CID 169243482
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-amino-4-methyl-6-[(4-methylphenoxy)methyl]pyrimidine-5-carboxamide
CID 54851072

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione (CID 82171093) is 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione is Cc1ccc(OCC2=NC(=O)C(N)C(=O)N2)cc1.
What is the InChIKey of 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione?
The InChIKey is QFRUBKOWJBLTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-2-4-8(5-3-7)18-6-9-14-11(16)10(13)12(17)15-9/h2-5,10H,6,13H2,1H3,(H,14,15,16,17).
What are the key properties of 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione?
5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione has a molecular weight of 247.25 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-methylphenoxy)methyl]-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 82171093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).