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

C19H13BrN2O4 — CID 2127829

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)oc2ccccc12
InChIInChI=1S/C19H13BrN2O4/c1-11-14-4-2-3-5-15(14)26-18(11)19(24)25-10-13-8-17(23)22-9-12(20)6-7-16(22)21-13/h2-9H,10H2,1H3
InChIKeyOCOSZIHCNMIRME-UHFFFAOYSA-N
MW413.23 g/mol
LogP3.87
Rot. Bonds3

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2127829) has the molecular formula C19H13BrN2O4 and a molecular weight of 413.23 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2127829
Molecular FormulaC19H13BrN2O4
Molecular Weight413.23 g/mol
Exact Mass412.01
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)oc2ccccc12
InChIInChI=1S/C19H13BrN2O4/c1-11-14-4-2-3-5-15(14)26-18(11)19(24)25-10-13-8-17(23)22-9-12(20)6-7-16(22)21-13/h2-9H,10H2,1H3
InChIKeyOCOSZIHCNMIRME-UHFFFAOYSA-N
XLogP3.87
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8608542
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8608567
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate
CID 8675402
(9-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate
CID 24456000
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 45351998
(8-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 45849477
(7-Chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 45849579
(8-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(4-fluorophenyl)furan-2-carboxylate
CID 45849630
(8-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 45849664
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 46601734
(9-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 46805166
(6-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 46811771

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate (CID 2127829) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)oc2ccccc12.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is OCOSZIHCNMIRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O4/c1-11-14-4-2-3-5-15(14)26-18(11)19(24)25-10-13-8-17(23)22-9-12(20)6-7-16(22)21-13/h2-9H,10H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 413.23 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2127829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).