5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile

C33H26N4O2 — CID 59535840

IUPAC5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile
SMILESCc1ccc(-n2c(=O)nc(-c3ccccc3)c3oc4ccc(-c5ccc(CN(C)C)cc5)cc4c32)cc1C#N
InChIInChI=1S/C33H26N4O2/c1-21-9-15-27(17-26(21)19-34)37-31-28-18-25(23-12-10-22(11-13-23)20-36(2)3)14-16-29(28)39-32(31)30(35-33(37)38)24-7-5-4-6-8-24/h4-18H,20H2,1-3H3
InChIKeyIWIANSKSDIHFST-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.71
Rot. Bonds5

About 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile

5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile (PubChem CID 59535840) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile
PubChem CID59535840
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC Name5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile
SMILESCc1ccc(-n2c(=O)nc(-c3ccccc3)c3oc4ccc(-c5ccc(CN(C)C)cc5)cc4c32)cc1C#N
InChIInChI=1S/C33H26N4O2/c1-21-9-15-27(17-26(21)19-34)37-31-28-18-25(23-12-10-22(11-13-23)20-36(2)3)14-16-29(28)39-32(31)30(35-33(37)38)24-7-5-4-6-8-24/h4-18H,20H2,1-3H3
InChIKeyIWIANSKSDIHFST-UHFFFAOYSA-N
XLogP6.71
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-1,4-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
2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-2-oxo-8-phenyl-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
CID 71590307
4-[4-(2-Dimethylaminoethyloxymethyl)phenyl]-1-(2-methoxyethyl)benzofuro[3,2-d]pyrimidin-2-one
CID 71602730
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
2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
CID 71602833
N-[4-[7-[4-(dimethylaminomethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-2-(ethylamino)acetamide
CID 71602876
2-(ethylamino)-N-[4-[1-(2-methoxyethyl)-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-oxo-benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
CID 71602877
1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-8-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-phenyl-benzofuro[3,2-d]pyrimidin-2-one
CID 71602878

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile (CID 59535840) is 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile is Cc1ccc(-n2c(=O)nc(-c3ccccc3)c3oc4ccc(-c5ccc(CN(C)C)cc5)cc4c32)cc1C#N.
What is the InChIKey of 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile?
The InChIKey is IWIANSKSDIHFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O2/c1-21-9-15-27(17-26(21)19-34)37-31-28-18-25(23-12-10-22(11-13-23)20-36(2)3)14-16-29(28)39-32(31)30(35-33(37)38)24-7-5-4-6-8-24/h4-18H,20H2,1-3H3.
What are the key properties of 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile?
5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile has a molecular weight of 510.60 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-[(dimethylamino)methyl]phenyl]-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 59535840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).