3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide

C23H22N4O4 — CID 34597443

IUPAC3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C23H22N4O4/c1-14(2)11-19(28)25-15-7-9-16(10-8-15)26-20(29)12-27-13-24-21-17-5-3-4-6-18(17)31-22(21)23(27)30/h3-10,13-14H,11-12H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyWSCNVLOEMDMDJY-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.77
Rot. Bonds6

About 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide

3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide (PubChem CID 34597443) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide
PubChem CID34597443
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1
InChIInChI=1S/C23H22N4O4/c1-14(2)11-19(28)25-15-7-9-16(10-8-15)26-20(29)12-27-13-24-21-17-5-3-4-6-18(17)31-22(21)23(27)30/h3-10,13-14H,11-12H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyWSCNVLOEMDMDJY-UHFFFAOYSA-N
XLogP3.77
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 55527065
N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26817386
N-(6-methylheptan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51200315
3-methyl-N-[4-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]phenyl]butanamide
CID 33026865
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
N-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260
N-(3-methyl-1-phenylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46568394
N-(2-chlorophenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 7802162
N-(2-bromophenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 7802170
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46439880
N-(5-chloro-2-pyridinyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51250651
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55457834

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide (CID 34597443) is 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1.
What is the InChIKey of 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide?
The InChIKey is WSCNVLOEMDMDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14(2)11-19(28)25-15-7-9-16(10-8-15)26-20(29)12-27-13-24-21-17-5-3-4-6-18(17)31-22(21)23(27)30/h3-10,13-14H,11-12H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide?
3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide has a molecular weight of 418.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide is sourced from PubChem (CID 34597443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).