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

C22H20BrN3O3 — CID 166337454

IUPACmethyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C22H20BrN3O3/c1-29-22(28)19-10-15-7-8-17(23)9-16(15)12-26(19)13-18-11-20(27)25-21(24-18)14-5-3-2-4-6-14/h2-9,11,19H,10,12-13H2,1H3,(H,24,25,27)
InChIKeyIYNWLOLNTOJFCR-UHFFFAOYSA-N
MW454.32 g/mol
LogP3.30
Rot. Bonds4

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

methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166337454) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166337454
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Namemethyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)[nH]c(-c2ccccc2)n1
InChIInChI=1S/C22H20BrN3O3/c1-29-22(28)19-10-15-7-8-17(23)9-16(15)12-26(19)13-18-11-20(27)25-21(24-18)14-5-3-2-4-6-14/h2-9,11,19H,10,12-13H2,1H3,(H,24,25,27)
InChIKeyIYNWLOLNTOJFCR-UHFFFAOYSA-N
XLogP3.30
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.30
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-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166337454) is methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)[nH]c(-c2ccccc2)n1.
What is the InChIKey of methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is IYNWLOLNTOJFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-29-22(28)19-10-15-7-8-17(23)9-16(15)12-26(19)13-18-11-20(27)25-21(24-18)14-5-3-2-4-6-14/h2-9,11,19H,10,12-13H2,1H3,(H,24,25,27).
What are the key properties of methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 7-bromo-2-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 454.32 g/mol, XLogP of 3.30, 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-[(6-oxo-2-phenyl-1H-pyrimidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166337454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).