1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol

C21H20F3N3O — CID 143320878

IUPAC1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol
SMILESCCCC(O)c1ccccc1Nc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H20F3N3O/c1-2-5-19(28)16-6-3-4-7-17(16)27-20-12-18(25-13-26-20)14-8-10-15(11-9-14)21(22,23)24/h3-4,6-13,19,28H,2,5H2,1H3,(H,25,26,27)
InChIKeyUKTWVNONPYCIRY-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.74
Rot. Bonds6

About 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol

1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol (PubChem CID 143320878) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol.

Molecular Properties

Compound Name1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol
PubChem CID143320878
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol
SMILESCCCC(O)c1ccccc1Nc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H20F3N3O/c1-2-5-19(28)16-6-3-4-7-17(16)27-20-12-18(25-13-26-20)14-8-10-15(11-9-14)21(22,23)24/h3-4,6-13,19,28H,2,5H2,1H3,(H,25,26,27)
InChIKeyUKTWVNONPYCIRY-UHFFFAOYSA-N
XLogP5.74
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol?
The IUPAC name of 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol (CID 143320878) is 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol.
What is the SMILES notation for 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol?
The canonical SMILES for 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol is CCCC(O)c1ccccc1Nc1cc(-c2ccc(C(F)(F)F)cc2)ncn1.
What is the InChIKey of 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol?
The InChIKey is UKTWVNONPYCIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-2-5-19(28)16-6-3-4-7-17(16)27-20-12-18(25-13-26-20)14-8-10-15(11-9-14)21(22,23)24/h3-4,6-13,19,28H,2,5H2,1H3,(H,25,26,27).
What are the key properties of 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol?
1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol has a molecular weight of 387.41 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]butan-1-ol is sourced from PubChem (CID 143320878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).