6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione

C19H16FN3O4 — CID 3239458

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4/c20-13-3-1-12(2-4-13)11-23-18(24)10-17(22-19(23)25)21-14-5-6-15-16(9-14)27-8-7-26-15/h1-6,9-10,21H,7-8,11H2,(H,22,25)
InChIKeyCRYXAAVTCSNUTR-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.24
Rot. Bonds4

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 3239458) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID3239458
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C19H16FN3O4/c20-13-3-1-12(2-4-13)11-23-18(24)10-17(22-19(23)25)21-14-5-6-15-16(9-14)27-8-7-26-15/h1-6,9-10,21H,7-8,11H2,(H,22,25)
InChIKeyCRYXAAVTCSNUTR-UHFFFAOYSA-N
XLogP2.24
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 3239458) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is O=c1cc(Nc2ccc3c(c2)OCCO3)[nH]c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CRYXAAVTCSNUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c20-13-3-1-12(2-4-13)11-23-18(24)10-17(22-19(23)25)21-14-5-6-15-16(9-14)27-8-7-26-15/h1-6,9-10,21H,7-8,11H2,(H,22,25).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 369.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[(4-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3239458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).