6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione

C18H14ClN3O4 — CID 3241391

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(NCc2ccc3c(c2)OCO3)[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O4/c19-12-2-4-13(5-3-12)22-17(23)8-16(21-18(22)24)20-9-11-1-6-14-15(7-11)26-10-25-14/h1-8,20H,9-10H2,(H,21,24)
InChIKeyUZZYYMHKNLWPCV-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.52
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione

6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione (PubChem CID 3241391) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione
PubChem CID3241391
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(NCc2ccc3c(c2)OCO3)[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O4/c19-12-2-4-13(5-3-12)22-17(23)8-16(21-18(22)24)20-9-11-1-6-14-15(7-11)26-10-25-14/h1-8,20H,9-10H2,(H,21,24)
InChIKeyUZZYYMHKNLWPCV-UHFFFAOYSA-N
XLogP2.52
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione (CID 3241391) is 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione is O=c1cc(NCc2ccc3c(c2)OCO3)[nH]c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione?
The InChIKey is UZZYYMHKNLWPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c19-12-2-4-13(5-3-12)22-17(23)8-16(21-18(22)24)20-9-11-1-6-14-15(7-11)26-10-25-14/h1-8,20H,9-10H2,(H,21,24).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione?
6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione has a molecular weight of 371.78 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3241391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).