(4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C14H14ClN5O4 — CID 8655697

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESNc1nc(N)nc(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C14H14ClN5O4/c15-8-4-7(5-9-11(8)23-3-1-2-22-9)12(21)24-6-10-18-13(16)20-14(17)19-10/h4-5H,1-3,6H2,(H4,16,17,18,19,20)
InChIKeyHUAWHMOHZBECFZ-UHFFFAOYSA-N
MW351.75 g/mol
LogP1.21
Rot. Bonds3

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 8655697) has the molecular formula C14H14ClN5O4 and a molecular weight of 351.75 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID8655697
Molecular FormulaC14H14ClN5O4
Molecular Weight351.75 g/mol
Exact Mass351.07
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESNc1nc(N)nc(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C14H14ClN5O4/c15-8-4-7(5-9-11(8)23-3-1-2-22-9)12(21)24-6-10-18-13(16)20-14(17)19-10/h4-5H,1-3,6H2,(H4,16,17,18,19,20)
InChIKeyHUAWHMOHZBECFZ-UHFFFAOYSA-N
XLogP1.21
TPSA135.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 38021766
2-(1,3-dioxoisoindol-2-yl)ethyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654630
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737535
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 55391377
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825588
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825566
(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825462
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 55135563
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 35152215

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 8655697) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is Nc1nc(N)nc(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is HUAWHMOHZBECFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4/c15-8-4-7(5-9-11(8)23-3-1-2-22-9)12(21)24-6-10-18-13(16)20-14(17)19-10/h4-5H,1-3,6H2,(H4,16,17,18,19,20).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 351.75 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 8655697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).