3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

C16H18ClN3 — CID 80936724

IUPAC3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCc1nc(Cl)cc(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C16H18ClN3/c1-2-15-18-14(17)11-16(19-15)20-9-7-12-5-3-4-6-13(12)8-10-20/h3-6,11H,2,7-10H2,1H3
InChIKeyINIMHIAQELIEPI-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.30
Rot. Bonds2

About 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 80936724) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID80936724
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCc1nc(Cl)cc(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C16H18ClN3/c1-2-15-18-14(17)11-16(19-15)20-9-7-12-5-3-4-6-13(12)8-10-20/h3-6,11H,2,7-10H2,1H3
InChIKeyINIMHIAQELIEPI-UHFFFAOYSA-N
XLogP3.30
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-ethyl-6-(4-methylpiperidin-1-yl)pyrimidine
CID 80943255
4-chloro-6-(4,4-diethylpiperidin-1-yl)-2-ethylpyrimidine
CID 80936627
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 62483560
3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 80947338
1-(6-chloro-2-ethylpyrimidin-4-yl)-2-methyl-2,3-dihydroindole
CID 80943520
4-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-2-ethylpyrimidine
CID 80936019
1-(6-chloro-2-ethylpyrimidin-4-yl)azetidin-3-ol
CID 131048087
4-chloro-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 1484265
1-(6-chloro-2-ethylpyrimidin-4-yl)-3-methyl-3,4-dihydro-2H-quinoline
CID 80935828
(2S,6R)-4-(6-chloro-2-ethylpyrimidin-4-yl)-2,6-dimethylmorpholine
CID 104959793
3-(6-chloro-2-ethylpyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 80936821
1-(6-chloro-2-ethylpyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine
CID 80936809

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 80936724) is 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is CCc1nc(Cl)cc(N2CCc3ccccc3CC2)n1.
What is the InChIKey of 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is INIMHIAQELIEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-2-15-18-14(17)11-16(19-15)20-9-7-12-5-3-4-6-13(12)8-10-20/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 287.79 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 80936724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).