8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

C27H25N3O2 — CID 71602973

IUPAC8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21
InChIInChI=1S/C27H25N3O2/c1-4-30-25-22-16-21(19-12-10-18(11-13-19)17-29(2)3)14-15-23(22)32-26(25)24(28-27(30)31)20-8-6-5-7-9-20/h5-16H,4,17H2,1-3H3
InChIKeyKGBFOEHJJVHZQB-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.56
Rot. Bonds5

About 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71602973) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71602973
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21
InChIInChI=1S/C27H25N3O2/c1-4-30-25-22-16-21(19-12-10-18(11-13-19)17-29(2)3)14-15-23(22)32-26(25)24(28-27(30)31)20-8-6-5-7-9-20/h5-16H,4,17H2,1-3H3
InChIKeyKGBFOEHJJVHZQB-UHFFFAOYSA-N
XLogP5.56
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[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
1-(2-Methoxyethyl)-4-[4-(2-pyrrolidin-1-ylethylamino)phenyl]benzofuro[3,2-d]pyrimidin-2-one
CID 71602729
4-[4-(2-Dimethylaminoethyloxymethyl)phenyl]-1-(2-methoxyethyl)benzofuro[3,2-d]pyrimidin-2-one
CID 71602730
N-(2-dimethylaminoethyl)-4-[1-(2-methoxyethyl)-2-oxo-benzofuro[3,2-d]pyrimidin-4-yl]benzamide
CID 71602731

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71602973) is 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is CCn1c(=O)nc(-c2ccccc2)c2oc3ccc(-c4ccc(CN(C)C)cc4)cc3c21.
What is the InChIKey of 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is KGBFOEHJJVHZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-4-30-25-22-16-21(19-12-10-18(11-13-19)17-29(2)3)14-15-23(22)32-26(25)24(28-27(30)31)20-8-6-5-7-9-20/h5-16H,4,17H2,1-3H3.
What are the key properties of 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 423.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(dimethylamino)methyl]phenyl]-1-ethyl-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71602973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).