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

C21H18N2O5 — CID 18203433

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)oc2ccccc12
InChIInChI=1S/C21H18N2O5/c1-13-7-8-23-18(9-13)22-14(10-19(23)24)11-27-21(25)20-16(12-26-2)15-5-3-4-6-17(15)28-20/h3-10H,11-12H2,1-2H3
InChIKeyGHYCLRYKQRYJEL-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.25
Rot. Bonds5

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 18203433) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID18203433
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)oc2ccccc12
InChIInChI=1S/C21H18N2O5/c1-13-7-8-23-18(9-13)22-14(10-19(23)24)11-27-21(25)20-16(12-26-2)15-5-3-4-6-17(15)28-20/h3-10H,11-12H2,1-2H3
InChIKeyGHYCLRYKQRYJEL-UHFFFAOYSA-N
XLogP3.25
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2662972
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-hydroxy-4-methylbenzoate
CID 46660764
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(methanesulfonamido)benzoate
CID 24530372
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 42897218
(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551106
(3-methoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18098570
2-(4-methylphenoxy)ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550802
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 166202122
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16570435
2-(4-methoxyphenoxy)ethyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550808

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 18203433) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)oc2ccccc12.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is GHYCLRYKQRYJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-13-7-8-23-18(9-13)22-14(10-19(23)24)11-27-21(25)20-16(12-26-2)15-5-3-4-6-17(15)28-20/h3-10H,11-12H2,1-2H3.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18203433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).