2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C22H22ClN3O2S — CID 3228624

IUPAC2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1nc(SC)nc(Cl)c1-c1ccccc1)CC2
InChIInChI=1S/C22H22ClN3O2S/c1-27-17-11-15-9-10-26(13-16(15)12-18(17)28-2)21-19(14-7-5-4-6-8-14)20(23)24-22(25-21)29-3/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyGIJLBGATFZDMKS-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.10
Rot. Bonds5

About 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 3228624) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID3228624
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1nc(SC)nc(Cl)c1-c1ccccc1)CC2
InChIInChI=1S/C22H22ClN3O2S/c1-27-17-11-15-9-10-26(13-16(15)12-18(17)28-2)21-19(14-7-5-4-6-8-14)20(23)24-22(25-21)29-3/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyGIJLBGATFZDMKS-UHFFFAOYSA-N
XLogP5.10
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylphthalazine
CID 6407605
(1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113243
(1R,5R)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113244
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
CID 133278747
5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one
CID 11841530
4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine
CID 139072516
6-(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid
CID 122057766
2-(3,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 165412726
6,7-dimethoxy-2-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 99709158
4-bromo-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
CID 79399735
1-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyisoquinoline
CID 11645449
2-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 133290746

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 3228624) is 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(c1nc(SC)nc(Cl)c1-c1ccccc1)CC2.
What is the InChIKey of 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is GIJLBGATFZDMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-27-17-11-15-9-10-26(13-16(15)12-18(17)28-2)21-19(14-7-5-4-6-8-14)20(23)24-22(25-21)29-3/h4-8,11-12H,9-10,13H2,1-3H3.
What are the key properties of 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 427.96 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3228624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).