2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one

C20H21N3O3 — CID 135452226

IUPAC2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccc(N4CCCC4)cc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H21N3O3/c1-25-17-8-5-13(11-18(17)26-2)19-21-16-7-6-14(23-9-3-4-10-23)12-15(16)20(24)22-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,22,24)
InChIKeyMJWUESTWVSDUFE-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.21
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one

2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one (PubChem CID 135452226) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one
PubChem CID135452226
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccc(N4CCCC4)cc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H21N3O3/c1-25-17-8-5-13(11-18(17)26-2)19-21-16-7-6-14(23-9-3-4-10-23)12-15(16)20(24)22-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,22,24)
InChIKeyMJWUESTWVSDUFE-UHFFFAOYSA-N
XLogP3.21
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one (CID 135452226) is 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one is COc1ccc(-c2nc3ccc(N4CCCC4)cc3c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one?
The InChIKey is MJWUESTWVSDUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-17-8-5-13(11-18(17)26-2)19-21-16-7-6-14(23-9-3-4-10-23)12-15(16)20(24)22-19/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,22,24).
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one?
2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one has a molecular weight of 351.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one is sourced from PubChem (CID 135452226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).