3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine

C13H17BrN2O3 — CID 172689930

IUPAC3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine
SMILESCOc1nccc(NC=C2COC(C)(C)OC2)c1Br
InChIInChI=1S/C13H17BrN2O3/c1-13(2)18-7-9(8-19-13)6-16-10-4-5-15-12(17-3)11(10)14/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyBNTRVNMFZIVQMM-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.93
Rot. Bonds3

About 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine

3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine (PubChem CID 172689930) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine
PubChem CID172689930
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine
SMILESCOc1nccc(NC=C2COC(C)(C)OC2)c1Br
InChIInChI=1S/C13H17BrN2O3/c1-13(2)18-7-9(8-19-13)6-16-10-4-5-15-12(17-3)11(10)14/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyBNTRVNMFZIVQMM-UHFFFAOYSA-N
XLogP2.93
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine?
The IUPAC name of 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine (CID 172689930) is 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine?
The canonical SMILES for 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine is COc1nccc(NC=C2COC(C)(C)OC2)c1Br.
What is the InChIKey of 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine?
The InChIKey is BNTRVNMFZIVQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2)18-7-9(8-19-13)6-16-10-4-5-15-12(17-3)11(10)14/h4-6H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine?
3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine has a molecular weight of 329.19 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-2-methoxypyridin-4-amine is sourced from PubChem (CID 172689930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).