(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate

C22H17N3O5 — CID 46343602

IUPAC(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate
SMILESCc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccccc4)c3)cc(=O)n2o1
InChIInChI=1S/C22H17N3O5/c1-14-10-19-23-18(12-20(26)25(19)30-14)13-29-22(28)16-8-5-9-17(11-16)24-21(27)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,24,27)
InChIKeyXFMJBLLFMJEHQP-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.21
Rot. Bonds5

About (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate (PubChem CID 46343602) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate.

Molecular Properties

Compound Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate
PubChem CID46343602
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate
SMILESCc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccccc4)c3)cc(=O)n2o1
InChIInChI=1S/C22H17N3O5/c1-14-10-19-23-18(12-20(26)25(19)30-14)13-29-22(28)16-8-5-9-17(11-16)24-21(27)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,24,27)
InChIKeyXFMJBLLFMJEHQP-UHFFFAOYSA-N
XLogP3.21
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(naphthalene-1-carbonylamino)benzoate
CID 46343598
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-[(4-ethoxybenzoyl)amino]benzoate
CID 46343601
(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 4-methoxy-3-[(4-methylbenzoyl)amino]benzoate
CID 50794028
4-bromo-N-[3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764223
(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
3-bromo-N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50793982
3-chloro-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50744308
(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-[(2-bromobenzoyl)amino]-2-methylbenzoate
CID 50794165

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate?
The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate (CID 46343602) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate.
What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate?
The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate is Cc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccccc4)c3)cc(=O)n2o1.
What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate?
The InChIKey is XFMJBLLFMJEHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-14-10-19-23-18(12-20(26)25(19)30-14)13-29-22(28)16-8-5-9-17(11-16)24-21(27)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate?
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-benzamidobenzoate has a molecular weight of 403.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-benzamidobenzoate is sourced from PubChem (CID 46343602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).