[(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium

C18H19ClN3O+ — CID 8710605

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCc1cccc2nc(C[NH2+][C@@H](C)c3ccc(Cl)cc3)cc(=O)n12
InChIInChI=1S/C18H18ClN3O/c1-12-4-3-5-17-21-16(10-18(23)22(12)17)11-20-13(2)14-6-8-15(19)9-7-14/h3-10,13,20H,11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyXBTWFWIGNWIYQJ-ZDUSSCGKSA-O
MW328.82 g/mol
LogP2.48
Rot. Bonds4

About [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium (PubChem CID 8710605) has the molecular formula C18H19ClN3O+ and a molecular weight of 328.82 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
PubChem CID8710605
Molecular FormulaC18H19ClN3O+
Molecular Weight328.82 g/mol
Exact Mass328.12
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCc1cccc2nc(C[NH2+][C@@H](C)c3ccc(Cl)cc3)cc(=O)n12
InChIInChI=1S/C18H18ClN3O/c1-12-4-3-5-17-21-16(10-18(23)22(12)17)11-20-13(2)14-6-8-15(19)9-7-14/h3-10,13,20H,11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyXBTWFWIGNWIYQJ-ZDUSSCGKSA-O
XLogP2.48
TPSA50.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium (CID 8710605) is [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium is Cc1cccc2nc(C[NH2+][C@@H](C)c3ccc(Cl)cc3)cc(=O)n12.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The InChIKey is XBTWFWIGNWIYQJ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H18ClN3O/c1-12-4-3-5-17-21-16(10-18(23)22(12)17)11-20-13(2)14-6-8-15(19)9-7-14/h3-10,13,20H,11H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium has a molecular weight of 328.82 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 8710605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).