1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid

C14H14BrN3O3 — CID 43442053

IUPAC1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C14H14BrN3O3/c15-9-3-4-12-16-10(6-13(19)18(12)7-9)8-17-5-1-2-11(17)14(20)21/h3-4,6-7,11H,1-2,5,8H2,(H,20,21)
InChIKeyKQDVQYXNVDTQPY-UHFFFAOYSA-N
MW352.19 g/mol
LogP1.51
Rot. Bonds3

About 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 43442053) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID43442053
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C14H14BrN3O3/c15-9-3-4-12-16-10(6-13(19)18(12)7-9)8-17-5-1-2-11(17)14(20)21/h3-4,6-7,11H,1-2,5,8H2,(H,20,21)
InChIKeyKQDVQYXNVDTQPY-UHFFFAOYSA-N
XLogP1.51
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 43442053) is 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KQDVQYXNVDTQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-9-3-4-12-16-10(6-13(19)18(12)7-9)8-17-5-1-2-11(17)14(20)21/h3-4,6-7,11H,1-2,5,8H2,(H,20,21).
What are the key properties of 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 352.19 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43442053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).