4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine

C16H20N4O — CID 80812071

IUPAC4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H20N4O/c1-2-8-17-16-18-9-7-15(19-16)20-10-11-21-14-6-4-3-5-13(14)12-20/h3-7,9H,2,8,10-12H2,1H3,(H,17,18,19)
InChIKeyLSOHZHCZFKVELE-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.70
Rot. Bonds4

About 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine (PubChem CID 80812071) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine
PubChem CID80812071
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C16H20N4O/c1-2-8-17-16-18-9-7-15(19-16)20-10-11-21-14-6-4-3-5-13(14)12-20/h3-7,9H,2,8,10-12H2,1H3,(H,17,18,19)
InChIKeyLSOHZHCZFKVELE-UHFFFAOYSA-N
XLogP2.70
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidin-2-yl]hydrazine
CID 80913681
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80812706
4-(4-benzylpiperazin-1-yl)-N-propylpyrimidin-2-amine
CID 112881929
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)pyrimidin-2-amine
CID 112885872
4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 55214156
4-(6-chloro-2-propylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 80940689
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine
CID 112886203
4-(4,4-dimethylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80843521
1-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrazin-2-yl]-N-methylmethanamine
CID 107380160
N'-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71262272
4-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-2-amine
CID 112886384
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 80805920

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine?
The IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine (CID 80812071) is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine is CCCNc1nccc(N2CCOc3ccccc3C2)n1.
What is the InChIKey of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine?
The InChIKey is LSOHZHCZFKVELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-8-17-16-18-9-7-15(19-16)20-10-11-21-14-6-4-3-5-13(14)12-20/h3-7,9H,2,8,10-12H2,1H3,(H,17,18,19).
What are the key properties of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine?
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine has a molecular weight of 284.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80812071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).