7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one

C14H16BrN3O2 — CID 115631705

IUPAC7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=CCN(CCO)Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C14H16BrN3O2/c1-2-5-17(6-7-19)10-12-8-14(20)18-9-11(15)3-4-13(18)16-12/h2-4,8-9,19H,1,5-7,10H2
InChIKeyCEIRRQBIQIFYPT-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.44
Rot. Bonds6

About 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 115631705) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID115631705
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC=CCN(CCO)Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C14H16BrN3O2/c1-2-5-17(6-7-19)10-12-8-14(20)18-9-11(15)3-4-13(18)16-12/h2-4,8-9,19H,1,5-7,10H2
InChIKeyCEIRRQBIQIFYPT-UHFFFAOYSA-N
XLogP1.44
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-bromo-2-[[ethyl(2-hydroxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60685461
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
CID 60988188
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79270407
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-ethylamino]-N-ethylacetamide
CID 9433131
7-bromo-2-[[methyl(2-phenoxyethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8797101
7-bromo-2-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 135517940
7-bromo-2-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9028174
7-bromo-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 9454268
7-bromo-2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8905082
7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 62000512
7-bromo-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 17471416

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 115631705) is 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is C=CCN(CCO)Cc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CEIRRQBIQIFYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-2-5-17(6-7-19)10-12-8-14(20)18-9-11(15)3-4-13(18)16-12/h2-4,8-9,19H,1,5-7,10H2.
What are the key properties of 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 338.21 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 115631705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).