(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate

C26H25N3O7 — CID 50794105

IUPAC(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate
SMILESCCc1ccc(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2OC)cc1
InChIInChI=1S/C26H25N3O7/c1-4-17-5-8-20(9-6-17)34-15-24(30)28-21-12-18(7-10-22(21)33-3)26(32)35-14-19-13-25(31)29-23(27-19)11-16(2)36-29/h5-13H,4,14-15H2,1-3H3,(H,28,30)
InChIKeySQGDWBQDDSRQRW-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.54
Rot. Bonds9

About (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate (PubChem CID 50794105) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate
PubChem CID50794105
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate
SMILESCCc1ccc(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2OC)cc1
InChIInChI=1S/C26H25N3O7/c1-4-17-5-8-20(9-6-17)34-15-24(30)28-21-12-18(7-10-22(21)33-3)26(32)35-14-19-13-25(31)29-23(27-19)11-16(2)36-29/h5-13H,4,14-15H2,1-3H3,(H,28,30)
InChIKeySQGDWBQDDSRQRW-UHFFFAOYSA-N
XLogP3.54
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-fluorophenoxy)acetyl]amino]-4-methoxybenzoate
CID 50794013
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methoxy-3-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 50794082
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methoxy-3-[(4-methylbenzoyl)amino]benzoate
CID 50794028
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate
CID 50794008
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(2-methoxybenzoyl)amino]-4-methylbenzoate
CID 50794104
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 46343592
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-[(4-ethoxybenzoyl)amino]benzoate
CID 46343601
2-(3,4-dimethylphenoxy)-N-[4-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]acetamide
CID 50806044
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-fluorobenzoyl)amino]-4-methylbenzoate
CID 50794089
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 45106924
2-(2,4-dimethylphenoxy)-N-[4-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]acetamide
CID 50764136
N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-phenoxyacetamide
CID 20874382

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate?
The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate (CID 50794105) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate.
What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate?
The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate is CCc1ccc(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2OC)cc1.
What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate?
The InChIKey is SQGDWBQDDSRQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-4-17-5-8-20(9-6-17)34-15-24(30)28-21-12-18(7-10-22(21)33-3)26(32)35-14-19-13-25(31)29-23(27-19)11-16(2)36-29/h5-13H,4,14-15H2,1-3H3,(H,28,30).
What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate?
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate has a molecular weight of 491.50 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 50794105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).