methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate

C17H17BrN6O3 — CID 155964036

IUPACmethyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C17H17BrN6O3/c1-27-15(26)13-5-9-2-3-11(18)4-10(9)7-23(13)8-12-6-14(25)24-17(20-12)21-16(19)22-24/h2-4,6,13H,5,7-8H2,1H3,(H3,19,20,21,22)
InChIKeyNLSRMXHIBIEUMT-UHFFFAOYSA-N
MW433.27 g/mol
LogP0.86
Rot. Bonds3

About methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 155964036) has the molecular formula C17H17BrN6O3 and a molecular weight of 433.27 g/mol. Its IUPAC name is methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID155964036
Molecular FormulaC17H17BrN6O3
Molecular Weight433.27 g/mol
Exact Mass432.05
IUPAC Namemethyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1
InChIInChI=1S/C17H17BrN6O3/c1-27-15(26)13-5-9-2-3-11(18)4-10(9)7-23(13)8-12-6-14(25)24-17(20-12)21-16(19)22-24/h2-4,6,13H,5,7-8H2,1H3,(H3,19,20,21,22)
InChIKeyNLSRMXHIBIEUMT-UHFFFAOYSA-N
XLogP0.86
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 155964036) is methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccc(Br)cc2CN1Cc1cc(=O)n2[nH]c(N)nc2n1.
What is the InChIKey of methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NLSRMXHIBIEUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O3/c1-27-15(26)13-5-9-2-3-11(18)4-10(9)7-23(13)8-12-6-14(25)24-17(20-12)21-16(19)22-24/h2-4,6,13H,5,7-8H2,1H3,(H3,19,20,21,22).
What are the key properties of methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 433.27 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-7-bromo-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 155964036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).