4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione

C17H18N2O4 — CID 11631043

IUPAC4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O4/c1-17(2)6-10-14(11(20)7-17)15(19-16(21)18-10)9-3-4-12-13(5-9)23-8-22-12/h3-5,15H,6-8H2,1-2H3,(H2,18,19,21)
InChIKeyNAZKUCDMABRXES-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.41
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione

4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione (PubChem CID 11631043) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
PubChem CID11631043
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O4/c1-17(2)6-10-14(11(20)7-17)15(19-16(21)18-10)9-3-4-12-13(5-9)23-8-22-12/h3-5,15H,6-8H2,1-2H3,(H2,18,19,21)
InChIKeyNAZKUCDMABRXES-UHFFFAOYSA-N
XLogP2.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione (CID 11631043) is 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione is CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione?
The InChIKey is NAZKUCDMABRXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-17(2)6-10-14(11(20)7-17)15(19-16(21)18-10)9-3-4-12-13(5-9)23-8-22-12/h3-5,15H,6-8H2,1-2H3,(H2,18,19,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione?
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione has a molecular weight of 314.34 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione is sourced from PubChem (CID 11631043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).