(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate

C18H13N3O4 — CID 166202122

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCc1nc2c(C(=O)OCc3cc(=O)n4ccccc4n3)cccc2o1
InChIInChI=1S/C18H13N3O4/c1-11-19-17-13(5-4-6-14(17)25-11)18(23)24-10-12-9-16(22)21-8-3-2-7-15(21)20-12/h2-9H,10H2,1H3
InChIKeyOASBDFDUIUXXLH-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.50
Rot. Bonds3

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate (PubChem CID 166202122) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate
PubChem CID166202122
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCc1nc2c(C(=O)OCc3cc(=O)n4ccccc4n3)cccc2o1
InChIInChI=1S/C18H13N3O4/c1-11-19-17-13(5-4-6-14(17)25-11)18(23)24-10-12-9-16(22)21-8-3-2-7-15(21)20-12/h2-9H,10H2,1H3
InChIKeyOASBDFDUIUXXLH-UHFFFAOYSA-N
XLogP2.50
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2-phenylethyl)benzoate
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(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
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(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate
CID 17471308
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7-methylimidazo[1,2-a]pyridine-2-carboxylate
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CID 7679547
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 55405128
methyl 4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzoate
CID 51293876
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate (CID 166202122) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate is Cc1nc2c(C(=O)OCc3cc(=O)n4ccccc4n3)cccc2o1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
The InChIKey is OASBDFDUIUXXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-11-19-17-13(5-4-6-14(17)25-11)18(23)24-10-12-9-16(22)21-8-3-2-7-15(21)20-12/h2-9H,10H2,1H3.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 166202122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).