(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate

C25H23N3O8 — CID 45106924

IUPAC(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate
SMILESCOc1cc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc(OC)c1OC
InChIInChI=1S/C25H23N3O8/c1-14-9-21-26-16(12-22(29)28(21)36-14)13-35-25(31)17-7-5-6-8-18(17)27-24(30)15-10-19(32-2)23(34-4)20(11-15)33-3/h5-12H,13H2,1-4H3,(H,27,30)
InChIKeyGMVHVYKRKZZBFD-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.23
Rot. Bonds8

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

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate (PubChem CID 45106924) has the molecular formula C25H23N3O8 and a molecular weight of 493.47 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate
PubChem CID45106924
Molecular FormulaC25H23N3O8
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate
SMILESCOc1cc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc(OC)c1OC
InChIInChI=1S/C25H23N3O8/c1-14-9-21-26-16(12-22(29)28(21)36-14)13-35-25(31)17-7-5-6-8-18(17)27-24(30)15-10-19(32-2)23(34-4)20(11-15)33-3/h5-12H,13H2,1-4H3,(H,27,30)
InChIKeyGMVHVYKRKZZBFD-UHFFFAOYSA-N
XLogP3.23
TPSA130.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(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 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 50794050
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate
CID 50794179
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(2-bromobenzoyl)amino]-2-methylbenzoate
CID 50794165
(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 2-(pentanoylamino)benzoate
CID 20953209
4-tert-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50744265
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate
CID 46343598
(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 3-benzamidobenzoate
CID 46343602
(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
4-methyl-N-[4-methyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50805891

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate?
The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate (CID 45106924) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate.
What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate?
The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate is COc1cc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc(OC)c1OC.
What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate?
The InChIKey is GMVHVYKRKZZBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O8/c1-14-9-21-26-16(12-22(29)28(21)36-14)13-35-25(31)17-7-5-6-8-18(17)27-24(30)15-10-19(32-2)23(34-4)20(11-15)33-3/h5-12H,13H2,1-4H3,(H,27,30).
What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate?
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate has a molecular weight of 493.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate is sourced from PubChem (CID 45106924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).