(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C15H15BrN4O4 — CID 156822318

IUPAC(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESO=C1CC[C@@H](CNC(=O)OCc2cc(=O)n3ccc(Br)cc3n2)N1
InChIInChI=1S/C15H15BrN4O4/c16-9-3-4-20-12(5-9)18-11(6-14(20)22)8-24-15(23)17-7-10-1-2-13(21)19-10/h3-6,10H,1-2,7-8H2,(H,17,23)(H,19,21)/t10-/m0/s1
InChIKeyVUQMPOLZOZHROV-JTQLQIEISA-N
MW395.21 g/mol
LogP0.96
Rot. Bonds4

About (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 156822318) has the molecular formula C15H15BrN4O4 and a molecular weight of 395.21 g/mol. Its IUPAC name is (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID156822318
Molecular FormulaC15H15BrN4O4
Molecular Weight395.21 g/mol
Exact Mass394.03
IUPAC Name(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESO=C1CC[C@@H](CNC(=O)OCc2cc(=O)n3ccc(Br)cc3n2)N1
InChIInChI=1S/C15H15BrN4O4/c16-9-3-4-20-12(5-9)18-11(6-14(20)22)8-24-15(23)17-7-10-1-2-13(21)19-10/h3-6,10H,1-2,7-8H2,(H,17,23)(H,19,21)/t10-/m0/s1
InChIKeyVUQMPOLZOZHROV-JTQLQIEISA-N
XLogP0.96
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 156822318) is (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is O=C1CC[C@@H](CNC(=O)OCc2cc(=O)n3ccc(Br)cc3n2)N1.
What is the InChIKey of (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is VUQMPOLZOZHROV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15BrN4O4/c16-9-3-4-20-12(5-9)18-11(6-14(20)22)8-24-15(23)17-7-10-1-2-13(21)19-10/h3-6,10H,1-2,7-8H2,(H,17,23)(H,19,21)/t10-/m0/s1.
What are the key properties of (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 395.21 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 156822318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).