1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate

C20H16N2O6 — CID 154049255

IUPAC1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate
SMILESO=C(OCC1=COCO1)c1ccc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C20H16N2O6/c23-18-16-8-14(19(24)27-11-15-10-26-12-28-15)6-7-17(16)21-20(25)22(18)9-13-4-2-1-3-5-13/h1-8,10H,9,11-12H2,(H,21,25)
InChIKeyJFGMBBCNPCUOAK-UHFFFAOYSA-N
MW380.36 g/mol
LogP1.74
Rot. Bonds5

About 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate

1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate (PubChem CID 154049255) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate.

Molecular Properties

Compound Name1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate
PubChem CID154049255
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate
SMILESO=C(OCC1=COCO1)c1ccc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C20H16N2O6/c23-18-16-8-14(19(24)27-11-15-10-26-12-28-15)6-7-17(16)21-20(25)22(18)9-13-4-2-1-3-5-13/h1-8,10H,9,11-12H2,(H,21,25)
InChIKeyJFGMBBCNPCUOAK-UHFFFAOYSA-N
XLogP1.74
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dioxol-4-ylmethyl benzoate
CID 175693706
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 55994336
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide
CID 10182958
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1H-quinazoline-2,4-dione
CID 167990896
(4-benzylmorpholin-2-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 56586482
methyl 3-[(4-methylsulfanylphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 166180675
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide
CID 91514837
2,4-dioxo-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-quinazoline-7-carboxylic acid
CID 56771826
(3,5-dichloro-2-nitrophenyl)methyl 1-benzyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 155964165
3-(2,4-dioxo-1H-quinazolin-3-yl)propyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 56528176
N-(2-aminophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]benzamide
CID 20785789

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate?
The IUPAC name of 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate (CID 154049255) is 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate.
What is the SMILES notation for 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate?
The canonical SMILES for 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate is O=C(OCC1=COCO1)c1ccc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate?
The InChIKey is JFGMBBCNPCUOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c23-18-16-8-14(19(24)27-11-15-10-26-12-28-15)6-7-17(16)21-20(25)22(18)9-13-4-2-1-3-5-13/h1-8,10H,9,11-12H2,(H,21,25).
What are the key properties of 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate?
1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxol-4-ylmethyl 3-benzyl-2,4-dioxo-1H-quinazoline-6-carboxylate is sourced from PubChem (CID 154049255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).