4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C16H18ClN3O — CID 80940689

IUPAC4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCc1nc(Cl)cc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H18ClN3O/c1-2-5-15-18-14(17)10-16(19-15)20-8-9-21-13-7-4-3-6-12(13)11-20/h3-4,6-7,10H,2,5,8-9,11H2,1H3
InChIKeyUKJADPVILYIZDG-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.48
Rot. Bonds3

About 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 80940689) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID80940689
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCCc1nc(Cl)cc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H18ClN3O/c1-2-5-15-18-14(17)10-16(19-15)20-8-9-21-13-7-4-3-6-12(13)11-20/h3-4,6-7,10H,2,5,8-9,11H2,1H3
InChIKeyUKJADPVILYIZDG-UHFFFAOYSA-N
XLogP3.48
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 80940689) is 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CCCc1nc(Cl)cc(N2CCOc3ccccc3C2)n1.
What is the InChIKey of 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is UKJADPVILYIZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-2-5-15-18-14(17)10-16(19-15)20-8-9-21-13-7-4-3-6-12(13)11-20/h3-4,6-7,10H,2,5,8-9,11H2,1H3.
What are the key properties of 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 303.79 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 80940689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).