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

C26H19N3O5 — CID 46343598

IUPAC(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate
SMILESCc1cc2nc(COC(=O)c3ccc(NC(=O)c4cccc5ccccc45)cc3)cc(=O)n2o1
InChIInChI=1S/C26H19N3O5/c1-16-13-23-27-20(14-24(30)29(23)34-16)15-33-26(32)18-9-11-19(12-10-18)28-25(31)22-8-4-6-17-5-2-3-7-21(17)22/h2-14H,15H2,1H3,(H,28,31)
InChIKeyXTAUUBDUERKIEE-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.36
Rot. Bonds5

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

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate (PubChem CID 46343598) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate.

Molecular Properties

Compound Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate
PubChem CID46343598
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate
SMILESCc1cc2nc(COC(=O)c3ccc(NC(=O)c4cccc5ccccc45)cc3)cc(=O)n2o1
InChIInChI=1S/C26H19N3O5/c1-16-13-23-27-20(14-24(30)29(23)34-16)15-33-26(32)18-9-11-19(12-10-18)28-25(31)22-8-4-6-17-5-2-3-7-21(17)22/h2-14H,15H2,1H3,(H,28,31)
InChIKeyXTAUUBDUERKIEE-UHFFFAOYSA-N
XLogP4.36
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.36
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 3-benzamidobenzoate
CID 46343602
(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-[(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
(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-ethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]benzamide
CID 50764193
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 45106924
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-[(2,4-dichlorobenzoyl)amino]-4-methylbenzoate
CID 50794115
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-[(4-fluorobenzoyl)amino]-4-methylbenzoate
CID 50794089

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate?
The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate (CID 46343598) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate.
What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate?
The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate is Cc1cc2nc(COC(=O)c3ccc(NC(=O)c4cccc5ccccc45)cc3)cc(=O)n2o1.
What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate?
The InChIKey is XTAUUBDUERKIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5/c1-16-13-23-27-20(14-24(30)29(23)34-16)15-33-26(32)18-9-11-19(12-10-18)28-25(31)22-8-4-6-17-5-2-3-7-21(17)22/h2-14H,15H2,1H3,(H,28,31).
What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate?
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(naphthalene-1-carbonylamino)benzoate has a molecular weight of 453.45 g/mol, XLogP of 4.36, 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 4-(naphthalene-1-carbonylamino)benzoate is sourced from PubChem (CID 46343598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).