4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C24H27N3O4 — CID 71602730

IUPAC4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCn1c(=O)nc(-c2ccc(COCCN(C)C)cc2)c2oc3ccccc3c21
InChIInChI=1S/C24H27N3O4/c1-26(2)12-15-30-16-17-8-10-18(11-9-17)21-23-22(19-6-4-5-7-20(19)31-23)27(13-14-29-3)24(28)25-21/h4-11H,12-16H2,1-3H3
InChIKeyJTXWZVVLCLFAPN-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.53
Rot. Bonds9

About 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one

4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71602730) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71602730
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCn1c(=O)nc(-c2ccc(COCCN(C)C)cc2)c2oc3ccccc3c21
InChIInChI=1S/C24H27N3O4/c1-26(2)12-15-30-16-17-8-10-18(11-9-17)21-23-22(19-6-4-5-7-20(19)31-23)27(13-14-29-3)24(28)25-21/h4-11H,12-16H2,1-3H3
InChIKeyJTXWZVVLCLFAPN-UHFFFAOYSA-N
XLogP3.53
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-Dimethylaminoethyloxy)phenyl]-1-(2-methoxyethyl)benzofuro[3,2-d]pyrimidin-2-one
CID 59535598
8-Chloro-4-phenyl-1-(2-pyrrolidin-1-ylethyl)benzofuro[3,2-d]pyrimidin-2-one
CID 59535602
8-[4-(Dimethylaminomethyl)phenyl]-1,4-diphenyl-benzofuro[3,2-d]pyrimidin-2-one
CID 59535682
8-Chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-phenyl-benzofuro[3,2-d]pyrimidin-2-one
CID 59535728
8-[4-(Dimethylaminomethyl)phenyl]-1-pentyl-4-phenyl-benzofuro[3,2-d]pyrimidin-2-one
CID 59535732
8-[4-(Dimethylaminomethyl)phenyl]-1-(4-nitrophenyl)-4-phenyl-benzofuro[3,2-d]pyrimidin-2-one
CID 59535743
5-[8-[4-(Dimethylaminomethyl)phenyl]-2-oxo-4-phenyl-benzofuro[3,2-d]pyrimidin-1-yl]-2-methyl-benzonitrile
CID 59535840
2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-2-oxo-8-phenyl-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
CID 71590307
2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-2-oxo-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
CID 71590368
N-[4-[1-(2-methoxyethyl)-2-oxo-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-pyrrolidin-1-yl-acetamide
CID 71602683
N-[4-[8-chloro-1-(2-methoxyethyl)-2-oxo-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide
CID 71602684
1-(2-Methoxyethyl)-4-[4-(2-pyrrolidin-1-ylethylamino)phenyl]benzofuro[3,2-d]pyrimidin-2-one
CID 71602729

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71602730) is 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is COCCn1c(=O)nc(-c2ccc(COCCN(C)C)cc2)c2oc3ccccc3c21.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is JTXWZVVLCLFAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-26(2)12-15-30-16-17-8-10-18(11-9-17)21-23-22(19-6-4-5-7-20(19)31-23)27(13-14-29-3)24(28)25-21/h4-11H,12-16H2,1-3H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 421.50 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-1-(2-methoxyethyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71602730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).