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

C26H26ClN3O5 — CID 50794144

IUPAC(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate
SMILESCc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)cc(=O)n2o1
InChIInChI=1S/C26H26ClN3O5/c1-14-4-22-28-19(9-23(31)30(22)35-14)13-34-24(32)18-2-3-20(27)21(8-18)29-25(33)26-10-15-5-16(11-26)7-17(6-15)12-26/h2-4,8-9,15-17H,5-7,10-13H2,1H3,(H,29,33)
InChIKeySCLRCJJLSPRPAC-UHFFFAOYSA-N
MW495.96 g/mol
LogP4.76
Rot. Bonds5

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

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate (PubChem CID 50794144) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate.

Molecular Properties

Compound Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate
PubChem CID50794144
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate
SMILESCc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)cc(=O)n2o1
InChIInChI=1S/C26H26ClN3O5/c1-14-4-22-28-19(9-23(31)30(22)35-14)13-34-24(32)18-2-3-20(27)21(8-18)29-25(33)26-10-15-5-16(11-26)7-17(6-15)12-26/h2-4,8-9,15-17H,5-7,10-13H2,1H3,(H,29,33)
InChIKeySCLRCJJLSPRPAC-UHFFFAOYSA-N
XLogP4.76
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide
CID 50793993
(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-[(3-chloro-4-fluorobenzoyl)amino]-4-methylbenzoate
CID 50794042
(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 1,3-benzodioxole-5-carboxylate
CID 20946589
(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 4-methoxy-3-[(4-methylbenzoyl)amino]benzoate
CID 50794028
(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-methoxybenzoyl)amino]benzoate
CID 46343592
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(adamantane-1-carbonylamino)benzoate
CID 46343210
(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-methoxybenzoyl)amino]-4-methylbenzoate
CID 50794104

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate?
The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate (CID 50794144) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate.
What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate?
The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate is Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)cc(=O)n2o1.
What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate?
The InChIKey is SCLRCJJLSPRPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-14-4-22-28-19(9-23(31)30(22)35-14)13-34-24(32)18-2-3-20(27)21(8-18)29-25(33)26-10-15-5-16(11-26)7-17(6-15)12-26/h2-4,8-9,15-17H,5-7,10-13H2,1H3,(H,29,33).
What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate?
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 3-(adamantane-1-carbonylamino)-4-chlorobenzoate has a molecular weight of 495.96 g/mol, XLogP of 4.76, 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-(adamantane-1-carbonylamino)-4-chlorobenzoate is sourced from PubChem (CID 50794144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).