4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile

C19H11F3N4O2 — CID 146000870

IUPAC4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(C(=O)c2c(F)cc(F)cc2F)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H11F3N4O2/c1-28-16-8-15(18(27)17-13(21)6-11(20)7-14(17)22)25-19(26-16)24-12-4-2-10(9-23)3-5-12/h2-8H,1H3,(H,24,25,26)
InChIKeyRYPUKBPUBSNJTM-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.75
Rot. Bonds5

About 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 146000870) has the molecular formula C19H11F3N4O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID146000870
Molecular FormulaC19H11F3N4O2
Molecular Weight384.32 g/mol
Exact Mass384.08
IUPAC Name4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(C(=O)c2c(F)cc(F)cc2F)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H11F3N4O2/c1-28-16-8-15(18(27)17-13(21)6-11(20)7-14(17)22)25-19(26-16)24-12-4-2-10(9-23)3-5-12/h2-8H,1H3,(H,24,25,26)
InChIKeyRYPUKBPUBSNJTM-UHFFFAOYSA-N
XLogP3.75
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile (CID 146000870) is 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile is COc1cc(C(=O)c2c(F)cc(F)cc2F)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is RYPUKBPUBSNJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O2/c1-28-16-8-15(18(27)17-13(21)6-11(20)7-14(17)22)25-19(26-16)24-12-4-2-10(9-23)3-5-12/h2-8H,1H3,(H,24,25,26).
What are the key properties of 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 384.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-6-(2,4,6-trifluorobenzoyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 146000870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).