6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile

C20H20F3N5O — CID 22004024

IUPAC6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
SMILESC=CCn1c(NCC(F)(F)F)nc(N2CCc3ccccc3CC2)c(C#N)c1=O
InChIInChI=1S/C20H20F3N5O/c1-2-9-28-18(29)16(12-24)17(26-19(28)25-13-20(21,22)23)27-10-7-14-5-3-4-6-15(14)8-11-27/h2-6H,1,7-11,13H2,(H,25,26)
InChIKeyKCBQEEQCPCAGGB-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.88
Rot. Bonds5

About 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile

6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile (PubChem CID 22004024) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
PubChem CID22004024
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile
SMILESC=CCn1c(NCC(F)(F)F)nc(N2CCc3ccccc3CC2)c(C#N)c1=O
InChIInChI=1S/C20H20F3N5O/c1-2-9-28-18(29)16(12-24)17(26-19(28)25-13-20(21,22)23)27-10-7-14-5-3-4-6-15(14)8-11-27/h2-6H,1,7-11,13H2,(H,25,26)
InChIKeyKCBQEEQCPCAGGB-UHFFFAOYSA-N
XLogP2.88
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile (CID 22004024) is 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile is C=CCn1c(NCC(F)(F)F)nc(N2CCc3ccccc3CC2)c(C#N)c1=O.
What is the InChIKey of 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile?
The InChIKey is KCBQEEQCPCAGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-2-9-28-18(29)16(12-24)17(26-19(28)25-13-20(21,22)23)27-10-7-14-5-3-4-6-15(14)8-11-27/h2-6H,1,7-11,13H2,(H,25,26).
What are the key properties of 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile?
6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile has a molecular weight of 403.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(2,2,2-trifluoroethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22004024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).