ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

C21H20BrN3O3 — CID 167779061

IUPACethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccc(Br)cc2CCN1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C21H20BrN3O3/c1-2-28-21(27)20-17-7-6-15(22)11-14(17)8-10-24(20)13-16-12-19(26)25-9-4-3-5-18(25)23-16/h3-7,9,11-12,20H,2,8,10,13H2,1H3
InChIKeyAFNOMTYILINYBO-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.12
Rot. Bonds4

About ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 167779061) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID167779061
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Nameethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2ccc(Br)cc2CCN1Cc1cc(=O)n2ccccc2n1
InChIInChI=1S/C21H20BrN3O3/c1-2-28-21(27)20-17-7-6-15(22)11-14(17)8-10-24(20)13-16-12-19(26)25-9-4-3-5-18(25)23-16/h3-7,9,11-12,20H,2,8,10,13H2,1H3
InChIKeyAFNOMTYILINYBO-UHFFFAOYSA-N
XLogP3.12
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 167779061) is ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2ccc(Br)cc2CCN1Cc1cc(=O)n2ccccc2n1.
What is the InChIKey of ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is AFNOMTYILINYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-2-28-21(27)20-17-7-6-15(22)11-14(17)8-10-24(20)13-16-12-19(26)25-9-4-3-5-18(25)23-16/h3-7,9,11-12,20H,2,8,10,13H2,1H3.
What are the key properties of ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 442.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 167779061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).