2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide

C22H20ClN3O4 — CID 50845557

IUPAC2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H20ClN3O4/c1-2-11-24-18(27)13-26-21(28)20-19(16-5-3-4-6-17(16)30-20)25(22(26)29)12-14-7-9-15(23)10-8-14/h3-10H,2,11-13H2,1H3,(H,24,27)
InChIKeyDYFXRUIQDLXZPD-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.14
Rot. Bonds6

About 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide

2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide (PubChem CID 50845557) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide
PubChem CID50845557
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H20ClN3O4/c1-2-11-24-18(27)13-26-21(28)20-19(16-5-3-4-6-17(16)30-20)25(22(26)29)12-14-7-9-15(23)10-8-14/h3-10H,2,11-13H2,1H3,(H,24,27)
InChIKeyDYFXRUIQDLXZPD-UHFFFAOYSA-N
XLogP3.14
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide
CID 20900392
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 20900412
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 20900395
5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propylpentanamide
CID 50763075
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 18591039
2-(3-benzyl-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 18559848
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
N-(4-chloro-2-fluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 53365739
N-(3-chlorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 53365733
ethyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate
CID 18563313
2-[2,4-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 53338012
N-[(4-chlorophenyl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 3346299

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide (CID 50845557) is 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide is CCCNC(=O)Cn1c(=O)c2oc3ccccc3c2n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide?
The InChIKey is DYFXRUIQDLXZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-2-11-24-18(27)13-26-21(28)20-19(16-5-3-4-6-17(16)30-20)25(22(26)29)12-14-7-9-15(23)10-8-14/h3-10H,2,11-13H2,1H3,(H,24,27).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide?
2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide has a molecular weight of 425.87 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide is sourced from PubChem (CID 50845557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).