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

C27H29N5O2 — CID 91511806

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

2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 91511806) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
• PubChem CID: 91511806
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
• SMILES: C=CCn1c(N(CCC)c2cccc(O)c2)nc(N2CCc3ccccc3CC2)c(C#N)c1=O
• InChI: InChI=1S/C27H29N5O2/c1-3-14-31(22-10-7-11-23(33)18-22)27-29-25(24(19-28)26(34)32(27)15-4-2)30-16-12-20-8-5-6-9-21(20)13-17-30/h4-11,18,33H,2-3,12-17H2,1H3
• InChIKey: QOCBTSIAOBUMQX-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?

The IUPAC name of 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 91511806) is 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?

The canonical SMILES for 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is C=CCn1c(N(CCC)c2cccc(O)c2)nc(N2CCc3ccccc3CC2)c(C#N)c1=O.

What is the InChIKey of 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?

The InChIKey is QOCBTSIAOBUMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-3-14-31(22-10-7-11-23(33)18-22)27-29-25(24(19-28)26(34)32(27)15-4-2)30-16-12-20-8-5-6-9-21(20)13-17-30/h4-11,18,33H,2-3,12-17H2,1H3.

What are the key properties of 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?

2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 455.56 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-N-propylanilino)-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 91511806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).