5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione

C14H15N3O4 — CID 28619927

IUPAC5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNc2ccc3c(c2)OCO3)c(=O)n(C)c1=O
InChIInChI=1S/C14H15N3O4/c1-16-7-9(13(18)17(2)14(16)19)6-15-10-3-4-11-12(5-10)21-8-20-11/h3-5,7,15H,6,8H2,1-2H3
InChIKeyVJLUSELZHCGCQQ-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.42
Rot. Bonds3

About 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 28619927) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID28619927
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNc2ccc3c(c2)OCO3)c(=O)n(C)c1=O
InChIInChI=1S/C14H15N3O4/c1-16-7-9(13(18)17(2)14(16)19)6-15-10-3-4-11-12(5-10)21-8-20-11/h3-5,7,15H,6,8H2,1-2H3
InChIKeyVJLUSELZHCGCQQ-UHFFFAOYSA-N
XLogP0.42
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromo-4-fluoroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 115909466
1,3-dimethyl-5-[(4-methylsulfanylanilino)methyl]pyrimidine-2,4-dione
CID 28613717
5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one
CID 54866066
5-[(2,2-dimethylhydrazinyl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 83004176
5-[(4-hydroxy-2,5-dimethylanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 106953578
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
2-(1,3-benzodioxol-5-ylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653953
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 80700752
5-[(2-chloro-4-methylanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 28967528
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 66385101

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 28619927) is 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(CNc2ccc3c(c2)OCO3)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is VJLUSELZHCGCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-16-7-9(13(18)17(2)14(16)19)6-15-10-3-4-11-12(5-10)21-8-20-11/h3-5,7,15H,6,8H2,1-2H3.
What are the key properties of 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 289.29 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 28619927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).