5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid

C21H23N5O4 — CID 164797171

IUPAC5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid
SMILESCCNC(OCC)C(=O)C1=Cc2ccc(-c3cnc(C(=O)O)nc3)cc2N=C(N)C1
InChIInChI=1S/C21H23N5O4/c1-3-23-20(30-4-2)18(27)14-7-13-6-5-12(8-16(13)26-17(22)9-14)15-10-24-19(21(28)29)25-11-15/h5-8,10-11,20,23H,3-4,9H2,1-2H3,(H2,22,26)(H,28,29)
InChIKeyJTAXNWJFDFHFEL-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.16
Rot. Bonds8

About 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid

5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid (PubChem CID 164797171) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid
PubChem CID164797171
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid
SMILESCCNC(OCC)C(=O)C1=Cc2ccc(-c3cnc(C(=O)O)nc3)cc2N=C(N)C1
InChIInChI=1S/C21H23N5O4/c1-3-23-20(30-4-2)18(27)14-7-13-6-5-12(8-16(13)26-17(22)9-14)15-10-24-19(21(28)29)25-11-15/h5-8,10-11,20,23H,3-4,9H2,1-2H3,(H2,22,26)(H,28,29)
InChIKeyJTAXNWJFDFHFEL-UHFFFAOYSA-N
XLogP2.16
TPSA139.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid (CID 164797171) is 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid is CCNC(OCC)C(=O)C1=Cc2ccc(-c3cnc(C(=O)O)nc3)cc2N=C(N)C1.
What is the InChIKey of 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid?
The InChIKey is JTAXNWJFDFHFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-3-23-20(30-4-2)18(27)14-7-13-6-5-12(8-16(13)26-17(22)9-14)15-10-24-19(21(28)29)25-11-15/h5-8,10-11,20,23H,3-4,9H2,1-2H3,(H2,22,26)(H,28,29).
What are the key properties of 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid?
5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid has a molecular weight of 409.45 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-4-[2-ethoxy-2-(ethylamino)acetyl]-3H-1-benzazepin-8-yl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 164797171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).