(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate

C16H12BrN3O3 — CID 47018900

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cn1
InChIInChI=1S/C16H12BrN3O3/c1-10-2-3-11(7-18-10)16(22)23-9-13-6-15(21)20-8-12(17)4-5-14(20)19-13/h2-8H,9H2,1H3
InChIKeyIEECIFYAWWOGEO-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.52
Rot. Bonds3

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate (PubChem CID 47018900) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate
PubChem CID47018900
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cn1
InChIInChI=1S/C16H12BrN3O3/c1-10-2-3-11(7-18-10)16(22)23-9-13-6-15(21)20-8-12(17)4-5-14(20)19-13/h2-8H,9H2,1H3
InChIKeyIEECIFYAWWOGEO-UHFFFAOYSA-N
XLogP2.52
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate (CID 47018900) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate is Cc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cn1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate?
The InChIKey is IEECIFYAWWOGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c1-10-2-3-11(7-18-10)16(22)23-9-13-6-15(21)20-8-12(17)4-5-14(20)19-13/h2-8H,9H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate has a molecular weight of 374.19 g/mol, XLogP of 2.52, 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 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 47018900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).