methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate

C11H13BrN2O3 — CID 59771056

IUPACmethyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1C)CCCC2Br
InChIInChI=1S/C11H13BrN2O3/c1-6-8(11(16)17-2)13-9-7(12)4-3-5-14(9)10(6)15/h7H,3-5H2,1-2H3
InChIKeyXQACGQQRYXYDHZ-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.57
Rot. Bonds1

About methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate

methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 59771056) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID59771056
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Namemethyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1C)CCCC2Br
InChIInChI=1S/C11H13BrN2O3/c1-6-8(11(16)17-2)13-9-7(12)4-3-5-14(9)10(6)15/h7H,3-5H2,1-2H3
InChIKeyXQACGQQRYXYDHZ-UHFFFAOYSA-N
XLogP1.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate (CID 59771056) is methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1C)CCCC2Br.
What is the InChIKey of methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is XQACGQQRYXYDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-6-8(11(16)17-2)13-9-7(12)4-3-5-14(9)10(6)15/h7H,3-5H2,1-2H3.
What are the key properties of methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate?
methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 301.14 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-bromo-3-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 59771056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).