3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

C14H14IN3 — CID 66319531

IUPAC3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESIc1cncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C14H14IN3/c15-13-9-16-10-17-14(13)18-7-5-11-3-1-2-4-12(11)6-8-18/h1-4,9-10H,5-8H2
InChIKeyRQJLPJNXOTVLLW-UHFFFAOYSA-N
MW351.19 g/mol
LogP2.69
Rot. Bonds1

About 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 66319531) has the molecular formula C14H14IN3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID66319531
Molecular FormulaC14H14IN3
Molecular Weight351.19 g/mol
Exact Mass351.02
IUPAC Name3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESIc1cncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C14H14IN3/c15-13-9-16-10-17-14(13)18-7-5-11-3-1-2-4-12(11)6-8-18/h1-4,9-10H,5-8H2
InChIKeyRQJLPJNXOTVLLW-UHFFFAOYSA-N
XLogP2.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-(4-phenylpiperazin-1-yl)pyrimidine
CID 65418435
3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 141010664
5-iodo-4-piperazin-1-ylpyrimidine;dihydrochloride
CID 67539377
2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 115620482
4-(5-iodopyrimidin-4-yl)piperazine-1-carboxylic acid
CID 150512037
4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine
CID 157019262
5-iodo-4-(2-phenylpyrrolidin-1-yl)pyrimidine
CID 66339955
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-amine
CID 16783390
2-(5-iodopyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863184
1-[4-(5-iodopyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 66320868
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
5-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridin-3-amine
CID 66279774

Frequently Asked Questions

What is the IUPAC name of 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 66319531) is 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is Ic1cncnc1N1CCc2ccccc2CC1.
What is the InChIKey of 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is RQJLPJNXOTVLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3/c15-13-9-16-10-17-14(13)18-7-5-11-3-1-2-4-12(11)6-8-18/h1-4,9-10H,5-8H2.
What are the key properties of 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 351.19 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodopyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 66319531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).