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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Related Compounds

4-(6-chloro-2-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 80947798
4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 55214156
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine
CID 80812071
4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 102751070
3-(6-chloro-2-ethylpyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 80936724
[5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine
CID 114926415
4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 63192669
4-(6-chloro-2-propylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80946128
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-propylpyrimidine
CID 80945946
3-(6-chloro-2-propylpyrimidin-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 80945238
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyrimidin-4-amine
CID 80827707

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).