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

C15H17FN4O — CID 80812706

IUPAC4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C15H17FN4O/c1-2-17-15-18-9-12(16)14(19-15)20-7-8-21-13-6-4-3-5-11(13)10-20/h3-6,9H,2,7-8,10H2,1H3,(H,17,18,19)
InChIKeyLSINVPNGVMDBTK-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.45
Rot. Bonds3

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

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine (PubChem CID 80812706) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine
PubChem CID80812706
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(N2CCOc3ccccc3C2)n1
InChIInChI=1S/C15H17FN4O/c1-2-17-15-18-9-12(16)14(19-15)20-7-8-21-13-6-4-3-5-11(13)10-20/h3-6,9H,2,7-8,10H2,1H3,(H,17,18,19)
InChIKeyLSINVPNGVMDBTK-UHFFFAOYSA-N
XLogP2.45
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-propylpyrimidin-2-amine
CID 80812071
4-N-(3,4-dihydro-2H-chromen-4-yl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80801156
5-bromo-N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-2-amine
CID 80810634
N-butyl-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 50950437
4-(5-bromopyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 66319749
4-[4-(cyclopropylmethyl)piperazin-1-yl]-N-ethyl-5-fluoropyrimidin-2-amine
CID 80799247
1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperidin-3-ol
CID 80780024
4-(3-bromo-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 63190723
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80804390
1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperidine-4-carboxamide
CID 80754583
1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine
CID 63193329
[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,5-dimethylpyrimidin-4-yl]hydrazine
CID 80907415

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine (CID 80812706) is 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine is CCNc1ncc(F)c(N2CCOc3ccccc3C2)n1.
What is the InChIKey of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine?
The InChIKey is LSINVPNGVMDBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O/c1-2-17-15-18-9-12(16)14(19-15)20-7-8-21-13-6-4-3-5-11(13)10-20/h3-6,9H,2,7-8,10H2,1H3,(H,17,18,19).
What are the key properties of 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine?
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine has a molecular weight of 288.33 g/mol, XLogP of 2.45, 3 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-ethyl-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80812706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).