4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline

C22H20N4 — CID 68998656

IUPAC4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3ncccn3)ccc2C(c2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C22H20N4/c1-26-13-18-11-17(22-24-8-2-9-25-22)5-6-19(18)20(14-26)16-4-3-15-7-10-23-21(15)12-16/h2-12,20,23H,13-14H2,1H3
InChIKeyYYTYBKXIVIOAJY-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.20
Rot. Bonds2

About 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline

4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68998656) has the molecular formula C22H20N4 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68998656
Molecular FormulaC22H20N4
Molecular Weight340.43 g/mol
Exact Mass340.17
IUPAC Name4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(-c3ncccn3)ccc2C(c2ccc3cc[nH]c3c2)C1
InChIInChI=1S/C22H20N4/c1-26-13-18-11-17(22-24-8-2-9-25-22)5-6-19(18)20(14-26)16-4-3-15-7-10-23-21(15)12-16/h2-12,20,23H,13-14H2,1H3
InChIKeyYYTYBKXIVIOAJY-UHFFFAOYSA-N
XLogP4.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline (CID 68998656) is 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(-c3ncccn3)ccc2C(c2ccc3cc[nH]c3c2)C1.
What is the InChIKey of 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is YYTYBKXIVIOAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4/c1-26-13-18-11-17(22-24-8-2-9-25-22)5-6-19(18)20(14-26)16-4-3-15-7-10-23-21(15)12-16/h2-12,20,23H,13-14H2,1H3.
What are the key properties of 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 340.43 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-6-yl)-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68998656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).