2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

C23H27N5O — CID 22003977

IUPAC2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESC=CCN(CC)c1nc(N2CCc3ccccc3CC2)c(C#N)c(=O)n1CC=C
InChIInChI=1S/C23H27N5O/c1-4-13-26(6-3)23-25-21(20(17-24)22(29)28(23)14-5-2)27-15-11-18-9-7-8-10-19(18)12-16-27/h4-5,7-10H,1-2,6,11-16H2,3H3
InChIKeyLJAZFBRNUHVVII-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.92
Rot. Bonds7

About 2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 22003977) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
PubChem CID22003977
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESC=CCN(CC)c1nc(N2CCc3ccccc3CC2)c(C#N)c(=O)n1CC=C
InChIInChI=1S/C23H27N5O/c1-4-13-26(6-3)23-25-21(20(17-24)22(29)28(23)14-5-2)27-15-11-18-9-7-8-10-19(18)12-16-27/h4-5,7-10H,1-2,6,11-16H2,3H3
InChIKeyLJAZFBRNUHVVII-UHFFFAOYSA-N
XLogP2.92
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
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 2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 22003977) is 2-[ethyl(prop-2-enyl)amino]-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-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is C=CCN(CC)c1nc(N2CCc3ccccc3CC2)c(C#N)c(=O)n1CC=C.
What is the InChIKey of 2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is LJAZFBRNUHVVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-4-13-26(6-3)23-25-21(20(17-24)22(29)28(23)14-5-2)27-15-11-18-9-7-8-10-19(18)12-16-27/h4-5,7-10H,1-2,6,11-16H2,3H3.
What are the key properties of 2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 389.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22003977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).