2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline

C20H19N3S — CID 66493824

IUPAC2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCSc1ccc(-c2ccnc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H19N3S/c1-24-18-8-6-16(7-9-18)19-10-12-21-20(22-19)23-13-11-15-4-2-3-5-17(15)14-23/h2-10,12H,11,13-14H2,1H3
InChIKeyBSFPQBLQXGCGAW-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.43
Rot. Bonds3

About 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline

2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 66493824) has the molecular formula C20H19N3S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID66493824
Molecular FormulaC20H19N3S
Molecular Weight333.46 g/mol
Exact Mass333.13
IUPAC Name2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCSc1ccc(-c2ccnc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H19N3S/c1-24-18-8-6-16(7-9-18)19-10-12-21-20(22-19)23-13-11-15-4-2-3-5-17(15)14-23/h2-10,12H,11,13-14H2,1H3
InChIKeyBSFPQBLQXGCGAW-UHFFFAOYSA-N
XLogP4.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]piperidin-4-amine
CID 103278590
6-(4-phenylpyrimidin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 171678564
2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112894219
2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 31535193
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]morpholine
CID 112886562
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pyrimidin-4-amine
CID 112883178
2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 115620482
8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 112894346
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-amine
CID 116796836
4-(4-methylphenyl)-2-piperidin-1-ylpyrimidine
CID 51371027
N-tert-butyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenylpyrimidin-4-amine
CID 112937475

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline (CID 66493824) is 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline is CSc1ccc(-c2ccnc(N3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is BSFPQBLQXGCGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3S/c1-24-18-8-6-16(7-9-18)19-10-12-21-20(22-19)23-13-11-15-4-2-3-5-17(15)14-23/h2-10,12H,11,13-14H2,1H3.
What are the key properties of 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 333.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 66493824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).