tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C20H25BrN4O4 — CID 165014231

IUPACtert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCc1nc2cc(Br)ccn2c(=O)c1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25BrN4O4/c1-12-15(18(27)25-8-7-13(21)9-16(25)22-12)11-24(19(28)29-20(2,3)4)10-14-5-6-17(26)23-14/h7-9,14H,5-6,10-11H2,1-4H3,(H,23,26)/t14-/m0/s1
InChIKeyKEACAUSCNIJXSF-AWEZNQCLSA-N
MW465.35 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 165014231) has the molecular formula C20H25BrN4O4 and a molecular weight of 465.35 g/mol. Its IUPAC name is tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID165014231
Molecular FormulaC20H25BrN4O4
Molecular Weight465.35 g/mol
Exact Mass464.11
IUPAC Nametert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCc1nc2cc(Br)ccn2c(=O)c1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H25BrN4O4/c1-12-15(18(27)25-8-7-13(21)9-16(25)22-12)11-24(19(28)29-20(2,3)4)10-14-5-6-17(26)23-14/h7-9,14H,5-6,10-11H2,1-4H3,(H,23,26)/t14-/m0/s1
InChIKeyKEACAUSCNIJXSF-AWEZNQCLSA-N
XLogP2.78
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 165014231) is tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is Cc1nc2cc(Br)ccn2c(=O)c1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is KEACAUSCNIJXSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25BrN4O4/c1-12-15(18(27)25-8-7-13(21)9-16(25)22-12)11-24(19(28)29-20(2,3)4)10-14-5-6-17(26)23-14/h7-9,14H,5-6,10-11H2,1-4H3,(H,23,26)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[(8-bromo-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 465.35 g/mol, XLogP of 2.78, 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-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 165014231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).