6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine

C10H8BrN5O2 — CID 172769014

IUPAC6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc3c(cc2Br)OCO3)n1
InChIInChI=1S/C10H8BrN5O2/c11-5-2-7-6(17-3-18-7)1-4(5)8-14-9(12)16-10(13)15-8/h1-2H,3H2,(H4,12,13,14,15,16)
InChIKeyMRVBFSMCSKUVKS-UHFFFAOYSA-N
MW310.11 g/mol
LogP1.19
Rot. Bonds1

About 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine

6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 172769014) has the molecular formula C10H8BrN5O2 and a molecular weight of 310.11 g/mol. Its IUPAC name is 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
PubChem CID172769014
Molecular FormulaC10H8BrN5O2
Molecular Weight310.11 g/mol
Exact Mass308.99
IUPAC Name6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc3c(cc2Br)OCO3)n1
InChIInChI=1S/C10H8BrN5O2/c11-5-2-7-6(17-3-18-7)1-4(5)8-14-9(12)16-10(13)15-8/h1-2H,3H2,(H4,12,13,14,15,16)
InChIKeyMRVBFSMCSKUVKS-UHFFFAOYSA-N
XLogP1.19
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479686
5-(6-bromo-1,3-benzodioxol-5-yl)-1,2-oxazol-3-amine
CID 117454781
4-(6-bromo-1,3-benzodioxol-5-yl)benzoic acid
CID 172909409
6,7-dibromo-[1,3]dioxolo[4,5-g]quinoxaline
CID 133056890
6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 17479840
2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one
CID 155933599
2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole
CID 46089076
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
CID 170819130

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine (CID 172769014) is 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2cc3c(cc2Br)OCO3)n1.
What is the InChIKey of 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MRVBFSMCSKUVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5O2/c11-5-2-7-6(17-3-18-7)1-4(5)8-14-9(12)16-10(13)15-8/h1-2H,3H2,(H4,12,13,14,15,16).
What are the key properties of 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 310.11 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 172769014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).