4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine

C12H11BrN4O2 — CID 80824506

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H11BrN4O2/c13-8-5-16-12(14)17-11(8)15-4-7-1-2-9-10(3-7)19-6-18-9/h1-3,5H,4,6H2,(H3,14,15,16,17)
InChIKeyVGEKGKZQMIKNJU-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.16
Rot. Bonds3

About 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine (PubChem CID 80824506) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine
PubChem CID80824506
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H11BrN4O2/c13-8-5-16-12(14)17-11(8)15-4-7-1-2-9-10(3-7)19-6-18-9/h1-3,5H,4,6H2,(H3,14,15,16,17)
InChIKeyVGEKGKZQMIKNJU-UHFFFAOYSA-N
XLogP2.16
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
5-bromo-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106900943
5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 80787012
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine
CID 22542682
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22542570
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80806415
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine (CID 80824506) is 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine is Nc1ncc(Br)c(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine?
The InChIKey is VGEKGKZQMIKNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-8-5-16-12(14)17-11(8)15-4-7-1-2-9-10(3-7)19-6-18-9/h1-3,5H,4,6H2,(H3,14,15,16,17).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine has a molecular weight of 323.15 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine is sourced from PubChem (CID 80824506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).