7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

C20H18ClF3N4O2S2 — CID 168888642

IUPAC7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(Cl)cc2C1
InChIInChI=1S/C20H18ClF3N4O2S2/c1-28-4-3-11-6-16(15(21)5-12(11)9-28)26-19-25-8-14(20(22,23)24)18(27-19)17-7-13(10-31-17)32(2,29)30/h5-8,10H,3-4,9H2,1-2H3,(H,25,26,27)
InChIKeyNCEYBJWNIXHWHY-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.01
Rot. Bonds4

About 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 168888642) has the molecular formula C20H18ClF3N4O2S2 and a molecular weight of 502.97 g/mol. Its IUPAC name is 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID168888642
Molecular FormulaC20H18ClF3N4O2S2
Molecular Weight502.97 g/mol
Exact Mass502.05
IUPAC Name7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(Cl)cc2C1
InChIInChI=1S/C20H18ClF3N4O2S2/c1-28-4-3-11-6-16(15(21)5-12(11)9-28)26-19-25-8-14(20(22,23)24)18(27-19)17-7-13(10-31-17)32(2,29)30/h5-8,10H,3-4,9H2,1-2H3,(H,25,26,27)
InChIKeyNCEYBJWNIXHWHY-UHFFFAOYSA-N
XLogP5.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 168888642) is 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is CN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(Cl)cc2C1.
What is the InChIKey of 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is NCEYBJWNIXHWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S2/c1-28-4-3-11-6-16(15(21)5-12(11)9-28)26-19-25-8-14(20(22,23)24)18(27-19)17-7-13(10-31-17)32(2,29)30/h5-8,10H,3-4,9H2,1-2H3,(H,25,26,27).
What are the key properties of 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 502.97 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 168888642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).