2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

C17H19N5O — CID 22004005

IUPAC2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCCOc1nc(N)nc(N2CCc3ccccc3CC2)c1C#N
InChIInChI=1S/C17H19N5O/c1-2-23-16-14(11-18)15(20-17(19)21-16)22-9-7-12-5-3-4-6-13(12)8-10-22/h3-6H,2,7-10H2,1H3,(H2,19,20,21)
InChIKeyQAQFTYDVWBOIRJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.93
Rot. Bonds3

About 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 22004005) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
PubChem CID22004005
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESCCOc1nc(N)nc(N2CCc3ccccc3CC2)c1C#N
InChIInChI=1S/C17H19N5O/c1-2-23-16-14(11-18)15(20-17(19)21-16)22-9-7-12-5-3-4-6-13(12)8-10-22/h3-6H,2,7-10H2,1H3,(H2,19,20,21)
InChIKeyQAQFTYDVWBOIRJ-UHFFFAOYSA-N
XLogP1.93
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 22004005) is 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is CCOc1nc(N)nc(N2CCc3ccccc3CC2)c1C#N.
What is the InChIKey of 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is QAQFTYDVWBOIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-2-23-16-14(11-18)15(20-17(19)21-16)22-9-7-12-5-3-4-6-13(12)8-10-22/h3-6H,2,7-10H2,1H3,(H2,19,20,21).
What are the key properties of 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22004005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).