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

C20H18ClF3N4OS2 — CID 168888602

IUPAC6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)cs4)n3)cc2C1
InChIInChI=1S/C20H18ClF3N4OS2/c1-28-4-3-11-5-15(21)16(6-12(11)9-28)26-19-25-8-14(20(22,23)24)18(27-19)17-7-13(10-30-17)31(2)29/h5-8,10H,3-4,9H2,1-2H3,(H,25,26,27)
InChIKeyIQMZEFPTULOVKO-UHFFFAOYSA-N
MW486.97 g/mol
LogP5.35
Rot. Bonds4

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

6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 168888602) has the molecular formula C20H18ClF3N4OS2 and a molecular weight of 486.97 g/mol. Its IUPAC name is 6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID168888602
Molecular FormulaC20H18ClF3N4OS2
Molecular Weight486.97 g/mol
Exact Mass486.06
IUPAC Name6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCN1CCc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)cs4)n3)cc2C1
InChIInChI=1S/C20H18ClF3N4OS2/c1-28-4-3-11-5-15(21)16(6-12(11)9-28)26-19-25-8-14(20(22,23)24)18(27-19)17-7-13(10-30-17)31(2)29/h5-8,10H,3-4,9H2,1-2H3,(H,25,26,27)
InChIKeyIQMZEFPTULOVKO-UHFFFAOYSA-N
XLogP5.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.97
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-(4-chlorophenyl)-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168295668
5-(3-chlorophenyl)-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168282172
US20250144094, Example 32
CID 168888527
US20250144094, Example 204
CID 168888538
US20250144094, Example 202
CID 168888553
US20250144094, Example 83
CID 168888558
US20250144094, Example 110
CID 168888592
US20250144094, Example 11
CID 168888612
US20250144094, Example 59
CID 168888617
US20250144094, Example 155
CID 168888631
US20250144094, Example 68
CID 168888639
US20250144094, Example 95
CID 168888642

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 168888602) is 6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is CN1CCc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)cs4)n3)cc2C1.
What is the InChIKey of 6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is IQMZEFPTULOVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4OS2/c1-28-4-3-11-5-15(21)16(6-12(11)9-28)26-19-25-8-14(20(22,23)24)18(27-19)17-7-13(10-30-17)31(2)29/h5-8,10H,3-4,9H2,1-2H3,(H,25,26,27).
What are the key properties of 6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 486.97 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-N-[4-(4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 168888602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).