4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile

C20H18F3N7O — CID 67983174

IUPAC4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(O)CNc1ncc(-c2ccnc(Nc3ccc(C#N)cc3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N7O/c1-19(2,31)11-27-17-26-10-14(16(30-17)20(21,22)23)15-7-8-25-18(29-15)28-13-5-3-12(9-24)4-6-13/h3-8,10,31H,11H2,1-2H3,(H,25,28,29)(H,26,27,30)
InChIKeyWLAJHQHELVULFW-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.75
Rot. Bonds6

About 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 67983174) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID67983174
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(O)CNc1ncc(-c2ccnc(Nc3ccc(C#N)cc3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N7O/c1-19(2,31)11-27-17-26-10-14(16(30-17)20(21,22)23)15-7-8-25-18(29-15)28-13-5-3-12(9-24)4-6-13/h3-8,10,31H,11H2,1-2H3,(H,25,28,29)(H,26,27,30)
InChIKeyWLAJHQHELVULFW-UHFFFAOYSA-N
XLogP3.75
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile (CID 67983174) is 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile is CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccc(C#N)cc3)n2)c(C(F)(F)F)n1.
What is the InChIKey of 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is WLAJHQHELVULFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c1-19(2,31)11-27-17-26-10-14(16(30-17)20(21,22)23)15-7-8-25-18(29-15)28-13-5-3-12(9-24)4-6-13/h3-8,10,31H,11H2,1-2H3,(H,25,28,29)(H,26,27,30).
What are the key properties of 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 429.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(2-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 67983174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).