4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine

C14H15N3O2S — CID 115480572

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(Sc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15N3O2S/c1-15-14-16-6-5-13(17-14)20-10-3-4-11-12(9-10)19-8-2-7-18-11/h3-6,9H,2,7-8H2,1H3,(H,15,16,17)
InChIKeyLKUYKLWHOWCZSI-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.83
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine (PubChem CID 115480572) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine
PubChem CID115480572
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(Sc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15N3O2S/c1-15-14-16-6-5-13(17-14)20-10-3-4-11-12(9-10)19-8-2-7-18-11/h3-6,9H,2,7-8H2,1H3,(H,15,16,17)
InChIKeyLKUYKLWHOWCZSI-UHFFFAOYSA-N
XLogP2.83
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine
CID 113221068
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
CID 115480334
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80747835
3-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine
CID 113318600
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80747944
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N,2,5-trimethylpyrimidin-4-amine
CID 115479576
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid
CID 115479664
[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-pyridinyl]methanamine
CID 115478659
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 115479565
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridine-3-carboximidamide
CID 115479801
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-fluoropyrimidin-2-yl]hydrazine
CID 115479600

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine (CID 115480572) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine is CNc1nccc(Sc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine?
The InChIKey is LKUYKLWHOWCZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-15-14-16-6-5-13(17-14)20-10-3-4-11-12(9-10)19-8-2-7-18-11/h3-6,9H,2,7-8H2,1H3,(H,15,16,17).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine has a molecular weight of 289.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 115480572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).