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

C19H16ClF3N4O2S2 — CID 168889296

IUPAC6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CCNC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O2S2/c1-31(28,29)12-6-16(30-9-12)17-13(19(21,22)23)8-25-18(27-17)26-15-5-11-7-24-3-2-10(11)4-14(15)20/h4-6,8-9,24H,2-3,7H2,1H3,(H,25,26,27)
InChIKeyOQZWOPXBTCOZMW-UHFFFAOYSA-N
MW488.94 g/mol
LogP4.67
Rot. Bonds4

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

6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (PubChem CID 168889296) has the molecular formula C19H16ClF3N4O2S2 and a molecular weight of 488.94 g/mol. Its IUPAC name is 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
PubChem CID168889296
Molecular FormulaC19H16ClF3N4O2S2
Molecular Weight488.94 g/mol
Exact Mass488.04
IUPAC Name6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CCNC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C19H16ClF3N4O2S2/c1-31(28,29)12-6-16(30-9-12)17-13(19(21,22)23)8-25-18(27-17)26-15-5-11-7-24-3-2-10(11)4-14(15)20/h4-6,8-9,24H,2-3,7H2,1H3,(H,25,26,27)
InChIKeyOQZWOPXBTCOZMW-UHFFFAOYSA-N
XLogP4.67
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine with MolForge

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Related Compounds

US20250144094, Example 32
CID 168888527
US20250144094, Example 204
CID 168888538
US20250144094, Example 202
CID 168888553
US20250144094, Example 83
CID 168888558
US20250144094, Example 44
CID 168888564
US20250144094, Example 110
CID 168888592
US20250144094, Example 59
CID 168888617
US20250144094, Example 155
CID 168888631
US20250144094, Example 68
CID 168888639
US20250144094, Example 95
CID 168888642
US20250144094, Example 15
CID 168888681
US20250144094, Example 163
CID 168888704

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The IUPAC name of 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (CID 168889296) is 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.
What is the SMILES notation for 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The canonical SMILES for 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is CS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CCNC4)ncc2C(F)(F)F)c1.
What is the InChIKey of 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The InChIKey is OQZWOPXBTCOZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2S2/c1-31(28,29)12-6-16(30-9-12)17-13(19(21,22)23)8-25-18(27-17)26-15-5-11-7-24-3-2-10(11)4-14(15)20/h4-6,8-9,24H,2-3,7H2,1H3,(H,25,26,27).
What are the key properties of 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine has a molecular weight of 488.94 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is sourced from PubChem (CID 168889296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).