N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide

C25H21N3O5 — CID 91514837

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2[nH]c(=O)n(CCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C25H21N3O5/c29-23(26-14-17-6-9-21-22(12-17)33-15-32-21)18-7-8-20-19(13-18)24(30)28(25(31)27-20)11-10-16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15H2,(H,26,29)(H,27,31)
InChIKeyAKAWNHJXIMTDFV-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.59
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide (PubChem CID 91514837) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide
PubChem CID91514837
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2[nH]c(=O)n(CCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C25H21N3O5/c29-23(26-14-17-6-9-21-22(12-17)33-15-32-21)18-7-8-20-19(13-18)24(30)28(25(31)27-20)11-10-16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15H2,(H,26,29)(H,27,31)
InChIKeyAKAWNHJXIMTDFV-UHFFFAOYSA-N
XLogP2.59
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide
CID 10182958
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 3541728
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194139
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 21371667
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide
CID 101221566
N-(1,3-benzodioxol-5-ylmethyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240654
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
2,4-dioxo-3-(2-phenylethyl)-N-(2-pyrrolidin-1-ylethyl)-1H-quinazoline-7-carboxamide
CID 3241648
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5055394
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide (CID 91514837) is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2[nH]c(=O)n(CCc3ccccc3)c(=O)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide?
The InChIKey is AKAWNHJXIMTDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c29-23(26-14-17-6-9-21-22(12-17)33-15-32-21)18-7-8-20-19(13-18)24(30)28(25(31)27-20)11-10-16-4-2-1-3-5-16/h1-9,12-13H,10-11,14-15H2,(H,26,29)(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide is sourced from PubChem (CID 91514837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).