(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate

C26H18ClN3O4 — CID 46627155

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate
SMILESCc1ccc(-c2cnc(-c3ccccc3C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)o2)cc1
InChIInChI=1S/C26H18ClN3O4/c1-16-6-8-17(9-7-16)22-13-28-25(34-22)20-4-2-3-5-21(20)26(32)33-15-19-12-24(31)30-14-18(27)10-11-23(30)29-19/h2-14H,15H2,1H3
InChIKeyMLFVCELKOMMQLF-UHFFFAOYSA-N
MW471.90 g/mol
LogP5.34
Rot. Bonds5

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate (PubChem CID 46627155) has the molecular formula C26H18ClN3O4 and a molecular weight of 471.90 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate
PubChem CID46627155
Molecular FormulaC26H18ClN3O4
Molecular Weight471.90 g/mol
Exact Mass471.10
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate
SMILESCc1ccc(-c2cnc(-c3ccccc3C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)o2)cc1
InChIInChI=1S/C26H18ClN3O4/c1-16-6-8-17(9-7-16)22-13-28-25(34-22)20-4-2-3-5-21(20)26(32)33-15-19-12-24(31)30-14-18(27)10-11-23(30)29-19/h2-14H,15H2,1H3
InChIKeyMLFVCELKOMMQLF-UHFFFAOYSA-N
XLogP5.34
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.90
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
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(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethoxypyridine-3-carboxylate
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CID 18203381
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
ethyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356701
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7679547
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3,5-dichlorobenzoate
CID 7678735
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-methylphenyl)propanoate
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(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate (CID 46627155) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate is Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)o2)cc1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate?
The InChIKey is MLFVCELKOMMQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O4/c1-16-6-8-17(9-7-16)22-13-28-25(34-22)20-4-2-3-5-21(20)26(32)33-15-19-12-24(31)30-14-18(27)10-11-23(30)29-19/h2-14H,15H2,1H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate has a molecular weight of 471.90 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 46627155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).