3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate

C20H16Br2N4O5 — CID 161408506

IUPAC3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2ccccn2c(=O)c1Br.O=c1c(Br)c(CO)nc2ccccn12
InChIInChI=1S/C11H9BrN2O3.C9H7BrN2O2/c1-7(15)17-6-8-10(12)11(16)14-5-3-2-4-9(14)13-8;10-8-6(5-13)11-7-3-1-2-4-12(7)9(8)14/h2-5H,6H2,1H3;1-4,13H,5H2
InChIKeyVVDWWIVNIWEZCV-UHFFFAOYSA-N
MW552.18 g/mol
LogP2.47
Rot. Bonds3

About 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate

3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate (PubChem CID 161408506) has the molecular formula C20H16Br2N4O5 and a molecular weight of 552.18 g/mol. Its IUPAC name is 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate.

Molecular Properties

Compound Name3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate
PubChem CID161408506
Molecular FormulaC20H16Br2N4O5
Molecular Weight552.18 g/mol
Exact Mass549.95
IUPAC Name3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2ccccn2c(=O)c1Br.O=c1c(Br)c(CO)nc2ccccn12
InChIInChI=1S/C11H9BrN2O3.C9H7BrN2O2/c1-7(15)17-6-8-10(12)11(16)14-5-3-2-4-9(14)13-8;10-8-6(5-13)11-7-3-1-2-4-12(7)9(8)14/h2-5H,6H2,1H3;1-4,13H,5H2
InChIKeyVVDWWIVNIWEZCV-UHFFFAOYSA-N
XLogP2.47
TPSA115.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.18
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-bromo-2-(2-hydroxyethyl)pyrido[1,2-a]pyrimidin-4-one
CID 67509636
3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate
CID 161118870
3-bromo-2-propoxypyrido[1,2-a]pyrimidin-4-one
CID 68855687
(3-iodoimidazo[1,2-a]pyridin-2-yl)methyl propanoate
CID 141396656
methyl 3-bromoimidazo[1,2-a]pyridine-2-carboxylate;dihydrobromide
CID 75531045
N'-[2-(3-bromoimidazo[1,2-a]pyridin-2-yl)acetyl]-2-methylpropanehydrazide
CID 154789281
1-(2-ethylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 76849304
methyl 2-[(3-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]benzoate
CID 123789390
3-bromoimidazo[1,2-a]pyridine-2-carboxamide
CID 154211458
methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate
CID 63835303
ethyl 2-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 131383872
3-(4-chlorophenyl)-2-(2-methoxyethyl)pyrido[1,2-a]pyrimidin-4-one
CID 24996911

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?
The IUPAC name of 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate (CID 161408506) is 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate.
What is the SMILES notation for 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?
The canonical SMILES for 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate is CC(=O)OCc1nc2ccccn2c(=O)c1Br.O=c1c(Br)c(CO)nc2ccccn12.
What is the InChIKey of 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?
The InChIKey is VVDWWIVNIWEZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3.C9H7BrN2O2/c1-7(15)17-6-8-10(12)11(16)14-5-3-2-4-9(14)13-8;10-8-6(5-13)11-7-3-1-2-4-12(7)9(8)14/h2-5H,6H2,1H3;1-4,13H,5H2.
What are the key properties of 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?
3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate has a molecular weight of 552.18 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one;(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate is sourced from PubChem (CID 161408506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).