methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H18BrN3O3 — CID 166337501

IUPACmethyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C17H18BrN3O3/c1-10-19-14(7-16(22)20-10)9-21-8-12-5-13(18)4-3-11(12)6-15(21)17(23)24-2/h3-5,7,15H,6,8-9H2,1-2H3,(H,19,20,22)
InChIKeyHVUFEXACHRAOBT-UHFFFAOYSA-N
MW392.25 g/mol
LogP1.94
Rot. Bonds3

About methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166337501) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166337501
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Namemethyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C17H18BrN3O3/c1-10-19-14(7-16(22)20-10)9-21-8-12-5-13(18)4-3-11(12)6-15(21)17(23)24-2/h3-5,7,15H,6,8-9H2,1-2H3,(H,19,20,22)
InChIKeyHVUFEXACHRAOBT-UHFFFAOYSA-N
XLogP1.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166337501) is methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)[nH]c(C)n1.
What is the InChIKey of methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is HVUFEXACHRAOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-10-19-14(7-16(22)20-10)9-21-8-12-5-13(18)4-3-11(12)6-15(21)17(23)24-2/h3-5,7,15H,6,8-9H2,1-2H3,(H,19,20,22).
What are the key properties of methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166337501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).