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

C17H18ClN3 — CID 80947338

IUPAC3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESClc1cc(N2CCc3ccccc3CC2)nc(C2CC2)n1
InChIInChI=1S/C17H18ClN3/c18-15-11-16(20-17(19-15)14-5-6-14)21-9-7-12-3-1-2-4-13(12)8-10-21/h1-4,11,14H,5-10H2
InChIKeySZQXDMHPEVGUNK-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.61
Rot. Bonds2

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

3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 80947338) has the molecular formula C17H18ClN3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID80947338
Molecular FormulaC17H18ClN3
Molecular Weight299.80 g/mol
Exact Mass299.12
IUPAC Name3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESClc1cc(N2CCc3ccccc3CC2)nc(C2CC2)n1
InChIInChI=1S/C17H18ClN3/c18-15-11-16(20-17(19-15)14-5-6-14)21-9-7-12-3-1-2-4-13(12)8-10-21/h1-4,11,14H,5-10H2
InChIKeySZQXDMHPEVGUNK-UHFFFAOYSA-N
XLogP3.61
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 80947338) is 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is Clc1cc(N2CCc3ccccc3CC2)nc(C2CC2)n1.
What is the InChIKey of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is SZQXDMHPEVGUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c18-15-11-16(20-17(19-15)14-5-6-14)21-9-7-12-3-1-2-4-13(12)8-10-21/h1-4,11,14H,5-10H2.
What are the key properties of 3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 299.80 g/mol, XLogP of 3.61, 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-cyclopropylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 80947338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).