8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline

C19H17BrN4 — CID 133309018

IUPAC8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(N2CCc3cccc(Br)c3C2)nc(-c2cccnc2)n1
InChIInChI=1S/C19H17BrN4/c1-13-10-18(23-19(22-13)15-5-3-8-21-11-15)24-9-7-14-4-2-6-17(20)16(14)12-24/h2-6,8,10-11H,7,9,12H2,1H3
InChIKeyPUHRBQJMTMGFAZ-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.17
Rot. Bonds2

About 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline

8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133309018) has the molecular formula C19H17BrN4 and a molecular weight of 381.28 g/mol. Its IUPAC name is 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID133309018
Molecular FormulaC19H17BrN4
Molecular Weight381.28 g/mol
Exact Mass380.06
IUPAC Name8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(N2CCc3cccc(Br)c3C2)nc(-c2cccnc2)n1
InChIInChI=1S/C19H17BrN4/c1-13-10-18(23-19(22-13)15-5-3-8-21-11-15)24-9-7-14-4-2-6-17(20)16(14)12-24/h2-6,8,10-11H,7,9,12H2,1H3
InChIKeyPUHRBQJMTMGFAZ-UHFFFAOYSA-N
XLogP4.17
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline (CID 133309018) is 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline is Cc1cc(N2CCc3cccc(Br)c3C2)nc(-c2cccnc2)n1.
What is the InChIKey of 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is PUHRBQJMTMGFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4/c1-13-10-18(23-19(22-13)15-5-3-8-21-11-15)24-9-7-14-4-2-6-17(20)16(14)12-24/h2-6,8,10-11H,7,9,12H2,1H3.
What are the key properties of 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline?
8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 381.28 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133309018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).