2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C21H24BrN3O — CID 94841445

IUPAC2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCCN(Cc1cc(=O)n2cc(C)ccc2n1)[C@H](C)c1ccccc1Br
InChIInChI=1S/C21H24BrN3O/c1-4-11-24(16(3)18-7-5-6-8-19(18)22)14-17-12-21(26)25-13-15(2)9-10-20(25)23-17/h5-10,12-13,16H,4,11,14H2,1-3H3/t16-/m1/s1
InChIKeyUAGKGYJEOPKBLT-MRXNPFEDSA-N
MW414.35 g/mol
LogP4.74
Rot. Bonds6

About 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 94841445) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID94841445
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC Name2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCCN(Cc1cc(=O)n2cc(C)ccc2n1)[C@H](C)c1ccccc1Br
InChIInChI=1S/C21H24BrN3O/c1-4-11-24(16(3)18-7-5-6-8-19(18)22)14-17-12-21(26)25-13-15(2)9-10-20(25)23-17/h5-10,12-13,16H,4,11,14H2,1-3H3/t16-/m1/s1
InChIKeyUAGKGYJEOPKBLT-MRXNPFEDSA-N
XLogP4.74
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 94841445) is 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is CCCN(Cc1cc(=O)n2cc(C)ccc2n1)[C@H](C)c1ccccc1Br.
What is the InChIKey of 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UAGKGYJEOPKBLT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24BrN3O/c1-4-11-24(16(3)18-7-5-6-8-19(18)22)14-17-12-21(26)25-13-15(2)9-10-20(25)23-17/h5-10,12-13,16H,4,11,14H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 414.35 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(2-bromophenyl)ethyl]-propylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 94841445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).