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

C19H23BrN4O4 — CID 156822438

IUPACtert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(=O)n2ccc(Br)cc2n1)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C19H23BrN4O4/c1-19(2,3)28-18(27)23(10-13-4-5-16(25)22-13)11-14-9-17(26)24-7-6-12(20)8-15(24)21-14/h6-9,13H,4-5,10-11H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyHWERXZHSUSBUHE-ZDUSSCGKSA-N
MW451.32 g/mol
LogP2.47
Rot. Bonds4

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

tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 156822438) has the molecular formula C19H23BrN4O4 and a molecular weight of 451.32 g/mol. Its IUPAC name is tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID156822438
Molecular FormulaC19H23BrN4O4
Molecular Weight451.32 g/mol
Exact Mass450.09
IUPAC Nametert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(=O)n2ccc(Br)cc2n1)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C19H23BrN4O4/c1-19(2,3)28-18(27)23(10-13-4-5-16(25)22-13)11-14-9-17(26)24-7-6-12(20)8-15(24)21-14/h6-9,13H,4-5,10-11H2,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyHWERXZHSUSBUHE-ZDUSSCGKSA-N
XLogP2.47
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 156822438) is tert-butyl N-[(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 tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(=O)n2ccc(Br)cc2n1)C[C@@H]1CCC(=O)N1.
What is the InChIKey of tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is HWERXZHSUSBUHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23BrN4O4/c1-19(2,3)28-18(27)23(10-13-4-5-16(25)22-13)11-14-9-17(26)24-7-6-12(20)8-15(24)21-14/h6-9,13H,4-5,10-11H2,1-3H3,(H,22,25)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 451.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 156822438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).