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

C18H20BrN3O3 — CID 166337430

IUPACmethyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCc1nc(CN2Cc3cc(Br)ccc3CC2C(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C18H20BrN3O3/c1-3-16-20-14(8-17(23)21-16)10-22-9-12-6-13(19)5-4-11(12)7-15(22)18(24)25-2/h4-6,8,15H,3,7,9-10H2,1-2H3,(H,20,21,23)
InChIKeyFLBNMYIBZMBRHJ-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.19
Rot. Bonds4

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

methyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166337430) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is methyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166337430
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Namemethyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCc1nc(CN2Cc3cc(Br)ccc3CC2C(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C18H20BrN3O3/c1-3-16-20-14(8-17(23)21-16)10-22-9-12-6-13(19)5-4-11(12)7-15(22)18(24)25-2/h4-6,8,15H,3,7,9-10H2,1-2H3,(H,20,21,23)
InChIKeyFLBNMYIBZMBRHJ-UHFFFAOYSA-N
XLogP2.19
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166337430) is methyl 7-bromo-2-[(2-ethyl-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-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCc1nc(CN2Cc3cc(Br)ccc3CC2C(=O)OC)cc(=O)[nH]1.
What is the InChIKey of methyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is FLBNMYIBZMBRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-3-16-20-14(8-17(23)21-16)10-22-9-12-6-13(19)5-4-11(12)7-15(22)18(24)25-2/h4-6,8,15H,3,7,9-10H2,1-2H3,(H,20,21,23).
What are the key properties of methyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 7-bromo-2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 406.28 g/mol, XLogP of 2.19, 4 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-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166337430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).