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

C14H13Cl2N3 — CID 79631998

IUPAC3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESClc1ncc(Cl)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C14H13Cl2N3/c15-12-9-17-14(16)18-13(12)19-7-5-10-3-1-2-4-11(10)6-8-19/h1-4,9H,5-8H2
InChIKeyUNBCWMDPEXGJQT-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.39
Rot. Bonds1

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

3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 79631998) has the molecular formula C14H13Cl2N3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID79631998
Molecular FormulaC14H13Cl2N3
Molecular Weight294.19 g/mol
Exact Mass293.05
IUPAC Name3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESClc1ncc(Cl)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C14H13Cl2N3/c15-12-9-17-14(16)18-13(12)19-7-5-10-3-1-2-4-11(10)6-8-19/h1-4,9H,5-8H2
InChIKeyUNBCWMDPEXGJQT-UHFFFAOYSA-N
XLogP3.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 79631998) is 3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is Clc1ncc(Cl)c(N2CCc3ccccc3CC2)n1.
What is the InChIKey of 3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is UNBCWMDPEXGJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3/c15-12-9-17-14(16)18-13(12)19-7-5-10-3-1-2-4-11(10)6-8-19/h1-4,9H,5-8H2.
What are the key properties of 3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 294.19 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 79631998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).