1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea

C24H20N4O4 — CID 135417681

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H20N4O4/c29-23-18-8-4-5-9-19(18)26-22(27-23)14-28(24(30)25-17-6-2-1-3-7-17)13-16-10-11-20-21(12-16)32-15-31-20/h1-12H,13-15H2,(H,25,30)(H,26,27,29)
InChIKeyKVVREVYAYPEWMF-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.89
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea

1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea (PubChem CID 135417681) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
PubChem CID135417681
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H20N4O4/c29-23-18-8-4-5-9-19(18)26-22(27-23)14-28(24(30)25-17-6-2-1-3-7-17)13-16-10-11-20-21(12-16)32-15-31-20/h1-12H,13-15H2,(H,25,30)(H,26,27,29)
InChIKeyKVVREVYAYPEWMF-UHFFFAOYSA-N
XLogP3.89
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea (CID 135417681) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea is O=C(Nc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea?
The InChIKey is KVVREVYAYPEWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c29-23-18-8-4-5-9-19(18)26-22(27-23)14-28(24(30)25-17-6-2-1-3-7-17)13-16-10-11-20-21(12-16)32-15-31-20/h1-12H,13-15H2,(H,25,30)(H,26,27,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea has a molecular weight of 428.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea is sourced from PubChem (CID 135417681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).