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

C23H18BrN3O5 — CID 50794179

IUPAC(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate
SMILESCc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccc(Br)cc4)c3C)cc(=O)n2o1
InChIInChI=1S/C23H18BrN3O5/c1-13-10-20-25-17(11-21(28)27(20)32-13)12-31-23(30)18-4-3-5-19(14(18)2)26-22(29)15-6-8-16(24)9-7-15/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyNXQOIPUUCXWBDH-UHFFFAOYSA-N
MW496.32 g/mol
LogP4.28
Rot. Bonds5

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

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate (PubChem CID 50794179) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate
PubChem CID50794179
Molecular FormulaC23H18BrN3O5
Molecular Weight496.32 g/mol
Exact Mass495.04
IUPAC Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate
SMILESCc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccc(Br)cc4)c3C)cc(=O)n2o1
InChIInChI=1S/C23H18BrN3O5/c1-13-10-20-25-17(11-21(28)27(20)32-13)12-31-23(30)18-4-3-5-19(14(18)2)26-22(29)15-6-8-16(24)9-7-15/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyNXQOIPUUCXWBDH-UHFFFAOYSA-N
XLogP4.28
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 54.28
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 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 50794050
(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 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 45106924
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-benzamidobenzoate
CID 46343602
(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-(naphthalene-1-carbonylamino)benzoate
CID 46343598
(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-[(4-methoxybenzoyl)amino]benzoate
CID 46343592
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-(pentanoylamino)benzoate
CID 20953209
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(2-methoxybenzoyl)amino]-4-methylbenzoate
CID 50794104
4-tert-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50744265

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate?
The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate (CID 50794179) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate.
What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate?
The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate is Cc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccc(Br)cc4)c3C)cc(=O)n2o1.
What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate?
The InChIKey is NXQOIPUUCXWBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c1-13-10-20-25-17(11-21(28)27(20)32-13)12-31-23(30)18-4-3-5-19(14(18)2)26-22(29)15-6-8-16(24)9-7-15/h3-11H,12H2,1-2H3,(H,26,29).
What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate?
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-bromobenzoyl)amino]-2-methylbenzoate has a molecular weight of 496.32 g/mol, XLogP of 4.28, 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-[(4-bromobenzoyl)amino]-2-methylbenzoate is sourced from PubChem (CID 50794179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).