1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one

C16H16BrN3O2 — CID 136533500

IUPAC1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one
SMILESCc1cc(Br)c2c(c1)CN(C(=O)Cn1cccnc1=O)CC2
InChIInChI=1S/C16H16BrN3O2/c1-11-7-12-9-19(6-3-13(12)14(17)8-11)15(21)10-20-5-2-4-18-16(20)22/h2,4-5,7-8H,3,6,9-10H2,1H3
InChIKeyDOXKQIZLYRXXDL-UHFFFAOYSA-N
MW362.23 g/mol
LogP1.90
Rot. Bonds2

About 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one

1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one (PubChem CID 136533500) has the molecular formula C16H16BrN3O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one
PubChem CID136533500
Molecular FormulaC16H16BrN3O2
Molecular Weight362.23 g/mol
Exact Mass361.04
IUPAC Name1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one
SMILESCc1cc(Br)c2c(c1)CN(C(=O)Cn1cccnc1=O)CC2
InChIInChI=1S/C16H16BrN3O2/c1-11-7-12-9-19(6-3-13(12)14(17)8-11)15(21)10-20-5-2-4-18-16(20)22/h2,4-5,7-8H,3,6,9-10H2,1H3
InChIKeyDOXKQIZLYRXXDL-UHFFFAOYSA-N
XLogP1.90
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one (CID 136533500) is 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one is Cc1cc(Br)c2c(c1)CN(C(=O)Cn1cccnc1=O)CC2.
What is the InChIKey of 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one?
The InChIKey is DOXKQIZLYRXXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2/c1-11-7-12-9-19(6-3-13(12)14(17)8-11)15(21)10-20-5-2-4-18-16(20)22/h2,4-5,7-8H,3,6,9-10H2,1H3.
What are the key properties of 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one?
1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one has a molecular weight of 362.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 136533500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).