cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile

C20H21BrF3N5O — CID 171441473

About cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile

cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 171441473) has the molecular formula C20H21BrF3N5O and a molecular weight of 484.32 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
• PubChem CID: 171441473
• Molecular Formula: C20H21BrF3N5O
• Molecular Weight: 484.32 g/mol
• Exact Mass: 483.09
• IUPAC Name: cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
• SMILES: Cc1cnc(Nc2cc(CO)c(Br)c(C(F)(F)F)c2)nc1N[C@@H]1CCCC[C@H]1C#N
• InChI: InChI=1S/C20H21BrF3N5O/c1-11-9-26-19(29-18(11)28-16-5-3-2-4-12(16)8-25)27-14-6-13(10-30)17(21)15(7-14)20(22,23)24/h6-7,9,12,16,30H,2-5,10H2,1H3,(H2,26,27,28,29)/t12-,16+/m0/s1
• InChIKey: PXSQHYXIKIHTPV-BLLLJJGKSA-N
• XLogP: 5.30
• TPSA: 93.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.32
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?

The IUPAC name of cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile (CID 171441473) is cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile.

What is the SMILES notation for cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?

The canonical SMILES for cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile is Cc1cnc(Nc2cc(CO)c(Br)c(C(F)(F)F)c2)nc1N[C@@H]1CCCC[C@H]1C#N.

What is the InChIKey of cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?

The InChIKey is PXSQHYXIKIHTPV-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H21BrF3N5O/c1-11-9-26-19(29-18(11)28-16-5-3-2-4-12(16)8-25)27-14-6-13(10-30)17(21)15(7-14)20(22,23)24/h6-7,9,12,16,30H,2-5,10H2,1H3,(H2,26,27,28,29)/t12-,16+/m0/s1.

What are the key properties of cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?

cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 484.32 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 171441473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).