[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol

C19H15Cl2N3OS — CID 150720121

IUPAC[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol
SMILESCc1sc(C(O)c2cncnc2Cl)cc1C1=NCCc2ccc(Cl)cc21
InChIInChI=1S/C19H15Cl2N3OS/c1-10-13(17-14-6-12(20)3-2-11(14)4-5-23-17)7-16(26-10)18(25)15-8-22-9-24-19(15)21/h2-3,6-9,18,25H,4-5H2,1H3
InChIKeyJPRHCYBQPMIWIX-UHFFFAOYSA-N
MW404.32 g/mol
LogP4.63
Rot. Bonds3

About [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol

[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol (PubChem CID 150720121) has the molecular formula C19H15Cl2N3OS and a molecular weight of 404.32 g/mol. Its IUPAC name is [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol.

Molecular Properties

Compound Name[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol
PubChem CID150720121
Molecular FormulaC19H15Cl2N3OS
Molecular Weight404.32 g/mol
Exact Mass403.03
IUPAC Name[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol
SMILESCc1sc(C(O)c2cncnc2Cl)cc1C1=NCCc2ccc(Cl)cc21
InChIInChI=1S/C19H15Cl2N3OS/c1-10-13(17-14-6-12(20)3-2-11(14)4-5-23-17)7-16(26-10)18(25)15-8-22-9-24-19(15)21/h2-3,6-9,18,25H,4-5H2,1H3
InChIKeyJPRHCYBQPMIWIX-UHFFFAOYSA-N
XLogP4.63
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol?
The IUPAC name of [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol (CID 150720121) is [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol.
What is the SMILES notation for [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol?
The canonical SMILES for [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol is Cc1sc(C(O)c2cncnc2Cl)cc1C1=NCCc2ccc(Cl)cc21.
What is the InChIKey of [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol?
The InChIKey is JPRHCYBQPMIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3OS/c1-10-13(17-14-6-12(20)3-2-11(14)4-5-23-17)7-16(26-10)18(25)15-8-22-9-24-19(15)21/h2-3,6-9,18,25H,4-5H2,1H3.
What are the key properties of [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol?
[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol has a molecular weight of 404.32 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol is sourced from PubChem (CID 150720121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).