(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium

C19H21BrN3O3+ — CID 9100836

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cc2cc(=O)n3cc(Br)ccc3n2)c(OC)c1
InChIInChI=1S/C19H20BrN3O3/c1-22(10-13-4-6-16(25-2)9-17(13)26-3)12-15-8-19(24)23-11-14(20)5-7-18(23)21-15/h4-9,11H,10,12H2,1-3H3/p+1
InChIKeyLLIIEXLQNSDYJS-UHFFFAOYSA-O
MW419.30 g/mol
LogP1.69
Rot. Bonds6

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 9100836) has the molecular formula C19H21BrN3O3+ and a molecular weight of 419.30 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium
PubChem CID9100836
Molecular FormulaC19H21BrN3O3+
Molecular Weight419.30 g/mol
Exact Mass418.08
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cc2cc(=O)n3cc(Br)ccc3n2)c(OC)c1
InChIInChI=1S/C19H20BrN3O3/c1-22(10-13-4-6-16(25-2)9-17(13)26-3)12-15-8-19(24)23-11-14(20)5-7-18(23)21-15/h4-9,11H,10,12H2,1-3H3/p+1
InChIKeyLLIIEXLQNSDYJS-UHFFFAOYSA-O
XLogP1.69
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium (CID 9100836) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)Cc2cc(=O)n3cc(Br)ccc3n2)c(OC)c1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is LLIIEXLQNSDYJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrN3O3/c1-22(10-13-4-6-16(25-2)9-17(13)26-3)12-15-8-19(24)23-11-14(20)5-7-18(23)21-15/h4-9,11H,10,12H2,1-3H3/p+1.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 419.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-[(2,4-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9100836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).