4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde

C15H14ClN3O — CID 66367551

IUPAC4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C15H14ClN3O/c16-14-13(9-20)15(18-10-17-14)19-7-5-11-3-1-2-4-12(11)6-8-19/h1-4,9-10H,5-8H2
InChIKeyGIJDCZDONXGGCZ-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.55
Rot. Bonds2

About 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde

4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde (PubChem CID 66367551) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde
PubChem CID66367551
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C15H14ClN3O/c16-14-13(9-20)15(18-10-17-14)19-7-5-11-3-1-2-4-12(11)6-8-19/h1-4,9-10H,5-8H2
InChIKeyGIJDCZDONXGGCZ-UHFFFAOYSA-N
XLogP2.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(3-hydroxyazetidin-1-yl)pyrimidine-5-carbaldehyde
CID 130995551
1-(6-chloro-5-formylpyrimidin-4-yl)piperidine-4-carboxamide
CID 66336044
4-chloro-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidine-5-carbaldehyde
CID 66336040
4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde
CID 66368769
4-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-5-carbaldehyde
CID 104959220
4-chloro-6-(3-hydroxypiperidin-1-yl)pyrimidine-5-carbaldehyde
CID 66336646
2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 63736280
4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde
CID 66367757
4-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyrimidine-5-carbaldehyde
CID 66366920
4-chloro-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carbaldehyde
CID 80687709
3-(3,5,6-trichloro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 102751220
4-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-5-amine
CID 63155391

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde (CID 66367551) is 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1N1CCc2ccccc2CC1.
What is the InChIKey of 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde?
The InChIKey is GIJDCZDONXGGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-14-13(9-20)15(18-10-17-14)19-7-5-11-3-1-2-4-12(11)6-8-19/h1-4,9-10H,5-8H2.
What are the key properties of 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde?
4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde has a molecular weight of 287.75 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66367551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).