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

C12H13N3O3 — CID 82171083

IUPAC5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione
SMILESCOc1ccc(CC2=NC(=O)C(N)C(=O)N2)cc1
InChIInChI=1S/C12H13N3O3/c1-18-8-4-2-7(3-5-8)6-9-14-11(16)10(13)12(17)15-9/h2-5,10H,6,13H2,1H3,(H,14,15,16,17)
InChIKeyIRFIHZWWEUUFKA-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.38
Rot. Bonds3

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

5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione (PubChem CID 82171083) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione
PubChem CID82171083
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione
SMILESCOc1ccc(CC2=NC(=O)C(N)C(=O)N2)cc1
InChIInChI=1S/C12H13N3O3/c1-18-8-4-2-7(3-5-8)6-9-14-11(16)10(13)12(17)15-9/h2-5,10H,6,13H2,1H3,(H,14,15,16,17)
InChIKeyIRFIHZWWEUUFKA-UHFFFAOYSA-N
XLogP-0.38
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 ≤ 5-0.38
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-(4-propoxyphenyl)-1H-pyrimidine-4,6-dione
CID 82171047
(4E)-4-[(3-bromophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1H-imidazol-5-one
CID 136894631
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1H-imidazol-5-one
CID 136895379
2-hydrazinylidene-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135444860
(3S)-3-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 92849982
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136895915
(3S,8S,8aS)-8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 26763183
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1H-imidazol-5-one
CID 136894476
3-[(4-methoxyphenyl)methyl]azetidine
CID 16780470
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065953

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione (CID 82171083) is 5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione is COc1ccc(CC2=NC(=O)C(N)C(=O)N2)cc1.
What is the InChIKey of 5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione?
The InChIKey is IRFIHZWWEUUFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-8-4-2-7(3-5-8)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-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione?
5-amino-2-[(4-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione has a molecular weight of 247.25 g/mol, XLogP of -0.38, 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-methoxyphenyl)methyl]-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 82171083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).