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

C13H13BrN4O2 — CID 80824431

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13BrN4O2/c1-15-13-17-6-9(14)12(18-13)16-5-8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7H2,1H3,(H2,15,16,17,18)
InChIKeyNBGHZNHTPLLZMJ-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.62
Rot. Bonds4

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

4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80824431) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
PubChem CID80824431
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13BrN4O2/c1-15-13-17-6-9(14)12(18-13)16-5-8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7H2,1H3,(H2,15,16,17,18)
InChIKeyNBGHZNHTPLLZMJ-UHFFFAOYSA-N
XLogP2.62
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine
CID 80824506
5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80766330
5-bromo-4-N-[(3-fluorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80772365
5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80806527
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80806415
2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117089102
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-9-propan-2-ylpurine-2,6-diamine
CID 117080713
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 117088626
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine (CID 80824431) is 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Br)c(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is NBGHZNHTPLLZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-15-13-17-6-9(14)12(18-13)16-5-8-2-3-10-11(4-8)20-7-19-10/h2-4,6H,5,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 337.18 g/mol, XLogP of 2.62, 4 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-bromo-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80824431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).