2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C21H17ClN4O4 — CID 46350148

IUPAC2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)c1
InChIInChI=1S/C21H17ClN4O4/c1-29-16-4-2-3-13(9-16)10-23-17(27)11-26-12-24-20-18(21(26)28)19(25-30-20)14-5-7-15(22)8-6-14/h2-9,12H,10-11H2,1H3,(H,23,27)
InChIKeyLKTYHTNOBKUYJN-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.03
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 46350148) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID46350148
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)c1
InChIInChI=1S/C21H17ClN4O4/c1-29-16-4-2-3-13(9-16)10-23-17(27)11-26-12-24-20-18(21(26)28)19(25-30-20)14-5-7-15(22)8-6-14/h2-9,12H,10-11H2,1H3,(H,23,27)
InChIKeyLKTYHTNOBKUYJN-UHFFFAOYSA-N
XLogP3.03
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46350114
2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 46358104
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
CID 46350111
N-[(3-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358114
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46350116
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 22334782
N-(3-chlorophenyl)-2-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358080
2-[5,6-dimethyl-7-(4-methylphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20932081
ethyl 5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352832
2-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyethyl)acetamide
CID 20922429
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358092
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 22334767

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 46350148) is 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cn2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is LKTYHTNOBKUYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-29-16-4-2-3-13(9-16)10-23-17(27)11-26-12-24-20-18(21(26)28)19(25-30-20)14-5-7-15(22)8-6-14/h2-9,12H,10-11H2,1H3,(H,23,27).
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 424.84 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46350148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).