6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline

C22H23N3S — CID 145426040

IUPAC6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(SN2CCc3cc(-c4cncnc4)ccc3C2)c(C)c1
InChIInChI=1S/C22H23N3S/c1-15-8-16(2)22(17(3)9-15)26-25-7-6-19-10-18(4-5-20(19)13-25)21-11-23-14-24-12-21/h4-5,8-12,14H,6-7,13H2,1-3H3
InChIKeyHTQBCJCBPODPPZ-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.13
Rot. Bonds3

About 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline

6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline (PubChem CID 145426040) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
PubChem CID145426040
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(C)c(SN2CCc3cc(-c4cncnc4)ccc3C2)c(C)c1
InChIInChI=1S/C22H23N3S/c1-15-8-16(2)22(17(3)9-15)26-25-7-6-19-10-18(4-5-20(19)13-25)21-11-23-14-24-12-21/h4-5,8-12,14H,6-7,13H2,1-3H3
InChIKeyHTQBCJCBPODPPZ-UHFFFAOYSA-N
XLogP5.13
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline (CID 145426040) is 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline is Cc1cc(C)c(SN2CCc3cc(-c4cncnc4)ccc3C2)c(C)c1.
What is the InChIKey of 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is HTQBCJCBPODPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S/c1-15-8-16(2)22(17(3)9-15)26-25-7-6-19-10-18(4-5-20(19)13-25)21-11-23-14-24-12-21/h4-5,8-12,14H,6-7,13H2,1-3H3.
What are the key properties of 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline?
6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 361.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrimidin-5-yl-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 145426040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).