3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile

C20H18ClF3N4O2 — CID 89010349

IUPAC3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
SMILESC=C(OCC1CCOCC1)c1cnc(Nc2ccc(C#N)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O2/c1-12(30-11-13-4-6-29-7-5-13)15-10-26-19(28-18(15)20(22,23)24)27-17-3-2-14(9-25)8-16(17)21/h2-3,8,10,13H,1,4-7,11H2,(H,26,27,28)
InChIKeyXGMNSSANYBFZLN-UHFFFAOYSA-N
MW438.84 g/mol
LogP5.18
Rot. Bonds6

About 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile

3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 89010349) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID89010349
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
SMILESC=C(OCC1CCOCC1)c1cnc(Nc2ccc(C#N)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O2/c1-12(30-11-13-4-6-29-7-5-13)15-10-26-19(28-18(15)20(22,23)24)27-17-3-2-14(9-25)8-16(17)21/h2-3,8,10,13H,1,4-7,11H2,(H,26,27,28)
InChIKeyXGMNSSANYBFZLN-UHFFFAOYSA-N
XLogP5.18
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile (CID 89010349) is 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile is C=C(OCC1CCOCC1)c1cnc(Nc2ccc(C#N)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is XGMNSSANYBFZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-12(30-11-13-4-6-29-7-5-13)15-10-26-19(28-18(15)20(22,23)24)27-17-3-2-14(9-25)8-16(17)21/h2-3,8,10,13H,1,4-7,11H2,(H,26,27,28).
What are the key properties of 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile?
3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 438.84 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-[1-(oxan-4-ylmethoxy)ethenyl]-4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 89010349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).