6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one

C23H21F3N4O3S — CID 157142355

IUPAC6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)C4)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O3S/c1-34(32,33)19-4-2-3-14(9-19)12-27-21-20(23(24,25)26)13-28-22(30-21)29-17-7-5-16-11-18(31)8-6-15(16)10-17/h2-5,7,9-10,13H,6,8,11-12H2,1H3,(H2,27,28,29,30)
InChIKeyXBUPAHHCGZUINV-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.31
Rot. Bonds6

About 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one

6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 157142355) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one
PubChem CID157142355
Molecular FormulaC23H21F3N4O3S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)C4)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O3S/c1-34(32,33)19-4-2-3-14(9-19)12-27-21-20(23(24,25)26)13-28-22(30-21)29-17-7-5-16-11-18(31)8-6-15(16)10-17/h2-5,7,9-10,13H,6,8,11-12H2,1H3,(H2,27,28,29,30)
InChIKeyXBUPAHHCGZUINV-UHFFFAOYSA-N
XLogP4.31
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one (CID 157142355) is 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one is CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)C4)ncc2C(F)(F)F)c1.
What is the InChIKey of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is XBUPAHHCGZUINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c1-34(32,33)19-4-2-3-14(9-19)12-27-21-20(23(24,25)26)13-28-22(30-21)29-17-7-5-16-11-18(31)8-6-15(16)10-17/h2-5,7,9-10,13H,6,8,11-12H2,1H3,(H2,27,28,29,30).
What are the key properties of 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one?
6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 490.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 157142355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).