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

C21H21ClN4O3 — CID 22334767

IUPAC2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)NCCC1=CCCCC1
InChIInChI=1S/C21H21ClN4O3/c22-16-8-6-15(7-9-16)19-18-20(29-25-19)24-13-26(21(18)28)12-17(27)23-11-10-14-4-2-1-3-5-14/h4,6-9,13H,1-3,5,10-12H2,(H,23,27)
InChIKeyFOWVBCBGJQDGDA-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.71
Rot. Bonds6

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

2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 22334767) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID22334767
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)NCCC1=CCCCC1
InChIInChI=1S/C21H21ClN4O3/c22-16-8-6-15(7-9-16)19-18-20(29-25-19)24-13-26(21(18)28)12-17(27)23-11-10-14-4-2-1-3-5-14/h4,6-9,13H,1-3,5,10-12H2,(H,23,27)
InChIKeyFOWVBCBGJQDGDA-UHFFFAOYSA-N
XLogP3.71
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
CID 46350111
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46350114
3-(4-chlorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 129219680
N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 23826961
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841528
2-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyethyl)acetamide
CID 20922429
2-[5-(4-chlorophenyl)tetrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 46262678
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46350116
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 20922469
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2138499
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 46357381
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22334914

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-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 22334767) is 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is O=C(Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)NCCC1=CCCCC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is FOWVBCBGJQDGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-16-8-6-15(7-9-16)19-18-20(29-25-19)24-13-26(21(18)28)12-17(27)23-11-10-14-4-2-1-3-5-14/h4,6-9,13H,1-3,5,10-12H2,(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-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 412.88 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 22334767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).