5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine

C16H19BrN4 — CID 80810634

IUPAC5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine
SMILESCCNc1ncc(Br)c(N2CCCc3ccccc3C2)n1
InChIInChI=1S/C16H19BrN4/c1-2-18-16-19-10-14(17)15(20-16)21-9-5-8-12-6-3-4-7-13(12)11-21/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19,20)
InChIKeyXVONHJZFZLULIB-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.62
Rot. Bonds3

About 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine

5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine (PubChem CID 80810634) has the molecular formula C16H19BrN4 and a molecular weight of 347.26 g/mol. Its IUPAC name is 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine
PubChem CID80810634
Molecular FormulaC16H19BrN4
Molecular Weight347.26 g/mol
Exact Mass346.08
IUPAC Name5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine
SMILESCCNc1ncc(Br)c(N2CCCc3ccccc3C2)n1
InChIInChI=1S/C16H19BrN4/c1-2-18-16-19-10-14(17)15(20-16)21-9-5-8-12-6-3-4-7-13(12)11-21/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19,20)
InChIKeyXVONHJZFZLULIB-UHFFFAOYSA-N
XLogP3.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-ethyl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 80767151
5-bromo-N-ethyl-4-(4-ethylazepan-1-yl)pyrimidin-2-amine
CID 80837449
[5-methyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-yl]hydrazine
CID 80914707
5-bromo-N-ethyl-4-thiomorpholin-4-ylpyrimidin-2-amine
CID 80763982
4-[5-bromo-2-(ethylamino)pyrimidin-4-yl]piperazin-2-one
CID 80763945
1-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-4-methylpiperidin-4-ol
CID 81107678
4-(azocan-1-yl)-5-bromo-N-propylpyrimidin-2-amine
CID 80764338
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80812706
2-(3,6-dimethylpyrazin-2-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 133470623
5-bromo-4-(4-methyl-1,4-diazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80766308
N-ethyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-amine
CID 70893950
N-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-pyridinyl]methyl]ethanamine
CID 63152821

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine (CID 80810634) is 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine is CCNc1ncc(Br)c(N2CCCc3ccccc3C2)n1.
What is the InChIKey of 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine?
The InChIKey is XVONHJZFZLULIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4/c1-2-18-16-19-10-14(17)15(20-16)21-9-5-8-12-6-3-4-7-13(12)11-21/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,18,19,20).
What are the key properties of 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine?
5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine has a molecular weight of 347.26 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 80810634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).