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

C31H25N3O2 — CID 59535682

IUPAC8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCN(C)Cc1ccc(-c2ccc3oc4c(-c5ccccc5)nc(=O)n(-c5ccccc5)c4c3c2)cc1
InChIInChI=1S/C31H25N3O2/c1-33(2)20-21-13-15-22(16-14-21)24-17-18-27-26(19-24)29-30(36-27)28(23-9-5-3-6-10-23)32-31(35)34(29)25-11-7-4-8-12-25/h3-19H,20H2,1-2H3
InChIKeyLMHKIPFABPFGMQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.53
Rot. Bonds5

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

8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 59535682) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID59535682
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCN(C)Cc1ccc(-c2ccc3oc4c(-c5ccccc5)nc(=O)n(-c5ccccc5)c4c3c2)cc1
InChIInChI=1S/C31H25N3O2/c1-33(2)20-21-13-15-22(16-14-21)24-17-18-27-26(19-24)29-30(36-27)28(23-9-5-3-6-10-23)32-31(35)34(29)25-11-7-4-8-12-25/h3-19H,20H2,1-2H3
InChIKeyLMHKIPFABPFGMQ-UHFFFAOYSA-N
XLogP6.53
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.53
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-[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
2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
CID 71602831
N-[4-[8-[4-(dimethylaminomethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide
CID 71602832

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 59535682) is 8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is CN(C)Cc1ccc(-c2ccc3oc4c(-c5ccccc5)nc(=O)n(-c5ccccc5)c4c3c2)cc1.
What is the InChIKey of 8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is LMHKIPFABPFGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c1-33(2)20-21-13-15-22(16-14-21)24-17-18-27-26(19-24)29-30(36-27)28(23-9-5-3-6-10-23)32-31(35)34(29)25-11-7-4-8-12-25/h3-19H,20H2,1-2H3.
What are the key properties of 8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-[4-[(dimethylamino)methyl]phenyl]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 471.56 g/mol, XLogP of 6.53, 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]-1,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59535682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).