3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide

C23H21ClN4O4 — CID 50759283

IUPAC3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide
SMILESCOc1ccc(Cl)c(-c2noc3ncn(CCC(=O)NCCc4ccccc4)c(=O)c23)c1
InChIInChI=1S/C23H21ClN4O4/c1-31-16-7-8-18(24)17(13-16)21-20-22(32-27-21)26-14-28(23(20)30)12-10-19(29)25-11-9-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,25,29)
InChIKeyXHLIKPNABPJFFM-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.46
Rot. Bonds8

About 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide

3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide (PubChem CID 50759283) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide
PubChem CID50759283
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide
SMILESCOc1ccc(Cl)c(-c2noc3ncn(CCC(=O)NCCc4ccccc4)c(=O)c23)c1
InChIInChI=1S/C23H21ClN4O4/c1-31-16-7-8-18(24)17(13-16)21-20-22(32-27-21)26-14-28(23(20)30)12-10-19(29)25-11-9-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,25,29)
InChIKeyXHLIKPNABPJFFM-UHFFFAOYSA-N
XLogP3.46
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 46279993
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide
CID 50759236
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)propanamide
CID 50759253
3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyphenyl)propanamide
CID 46279980
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
CID 46350111
2-[3-(2-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
CID 46358067
N-[(2-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279891
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 39378134
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)propanamide
CID 53024152
3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 50759170
N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017281
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
CID 53028239

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide (CID 50759283) is 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide is COc1ccc(Cl)c(-c2noc3ncn(CCC(=O)NCCc4ccccc4)c(=O)c23)c1.
What is the InChIKey of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is XHLIKPNABPJFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-31-16-7-8-18(24)17(13-16)21-20-22(32-27-21)26-14-28(23(20)30)12-10-19(29)25-11-9-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,25,29).
What are the key properties of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide?
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 452.90 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 50759283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).