4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine

C13H13ClN4O3 — CID 62857159

IUPAC4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(Cl)nc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H13ClN4O3/c1-19-13-17-11(14)16-12(18-13)15-8-3-4-9-10(7-8)21-6-2-5-20-9/h3-4,7H,2,5-6H2,1H3,(H,15,16,17,18)
InChIKeyJEKYRXFKVKJGLA-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.44
Rot. Bonds3

About 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine

4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine (PubChem CID 62857159) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
PubChem CID62857159
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
SMILESCOc1nc(Cl)nc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H13ClN4O3/c1-19-13-17-11(14)16-12(18-13)15-8-3-4-9-10(7-8)21-6-2-5-20-9/h3-4,7H,2,5-6H2,1H3,(H,15,16,17,18)
InChIKeyJEKYRXFKVKJGLA-UHFFFAOYSA-N
XLogP2.44
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine with MolForge

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3713136
4-chloro-N-(4-chlorophenyl)-6-methoxy-1,3,5-triazin-2-amine
CID 14362435
4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]phenol
CID 59860984
N-(3-bromo-4-iodophenyl)-4-chloro-6-methoxy-1,3,5-triazin-2-amine
CID 114262303
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 55027599
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
CID 62858487
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine
CID 22692861
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine
CID 115320330
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80747944
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
CID 116796215
2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 83077583

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine (CID 62857159) is 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine is COc1nc(Cl)nc(Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine?
The InChIKey is JEKYRXFKVKJGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-19-13-17-11(14)16-12(18-13)15-8-3-4-9-10(7-8)21-6-2-5-20-9/h3-4,7H,2,5-6H2,1H3,(H,15,16,17,18).
What are the key properties of 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine?
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine has a molecular weight of 308.73 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 62857159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).