N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

C22H21N3O4 — CID 26813139

IUPACN-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C22H21N3O4/c1-13-8-9-17(28-3)16(10-13)14(2)24-19(26)11-25-12-23-20-15-6-4-5-7-18(15)29-21(20)22(25)27/h4-10,12,14H,11H2,1-3H3,(H,24,26)/t14-/m1/s1
InChIKeyRUSWGLWQTGZYFZ-CQSZACIVSA-N
MW391.43 g/mol
LogP3.34
Rot. Bonds5

About N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 26813139) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID26813139
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C22H21N3O4/c1-13-8-9-17(28-3)16(10-13)14(2)24-19(26)11-25-12-23-20-15-6-4-5-7-18(15)29-21(20)22(25)27/h4-10,12,14H,11H2,1-3H3,(H,24,26)/t14-/m1/s1
InChIKeyRUSWGLWQTGZYFZ-CQSZACIVSA-N
XLogP3.34
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55453986
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55395238
N-(6-methylheptan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51200315
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46530507
N-(3-methyl-1-phenylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46568394
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51214138
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 36638707
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55779584
3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide
CID 34597443
methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 55436063
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46822059

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (CID 26813139) is N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is COc1ccc(C)cc1[C@@H](C)NC(=O)Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is RUSWGLWQTGZYFZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-8-9-17(28-3)16(10-13)14(2)24-19(26)11-25-12-23-20-15-6-4-5-7-18(15)29-21(20)22(25)27/h4-10,12,14H,11H2,1-3H3,(H,24,26)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 26813139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).