2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine

C15H16BrN3O2 — CID 63479650

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1cc(NC)nc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C15H16BrN3O2/c1-3-4-10-7-13(17-2)19-15(18-10)9-5-11(16)14-12(6-9)20-8-21-14/h5-7H,3-4,8H2,1-2H3,(H,17,18,19)
InChIKeyBDAUBMDZAMQKJC-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.63
Rot. Bonds4

About 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine

2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine (PubChem CID 63479650) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine
PubChem CID63479650
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine
SMILESCCCc1cc(NC)nc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C15H16BrN3O2/c1-3-4-10-7-13(17-2)19-15(18-10)9-5-11(16)14-12(6-9)20-8-21-14/h5-7H,3-4,8H2,1-2H3,(H,17,18,19)
InChIKeyBDAUBMDZAMQKJC-UHFFFAOYSA-N
XLogP3.63
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(7-chloro-1,3-benzodioxol-5-yl)-6-propylpyrimidin-4-yl]hydrazine
CID 62251286
2-(4-bromo-3,5-dimethylphenyl)-N-methyl-6-propylpyrimidin-4-amine
CID 114330950
2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
CID 63613781
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine
CID 62190794
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine
CID 60999394
2-(4-fluorophenyl)-N-methyl-6-propylpyrimidin-4-amine
CID 62191788
N-methyl-6-propyl-2-pyridin-3-ylpyrimidin-4-amine
CID 62191790
2-(3-chloro-5-fluorophenyl)-N-methyl-6-propylpyrimidin-4-amine
CID 114454521
2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-N-propylpyrimidin-4-amine
CID 66296489
1-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 64544710
2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine
CID 62204227
5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine
CID 66311682

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine (CID 63479650) is 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine is CCCc1cc(NC)nc(-c2cc(Br)c3c(c2)OCO3)n1.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine?
The InChIKey is BDAUBMDZAMQKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-3-4-10-7-13(17-2)19-15(18-10)9-5-11(16)14-12(6-9)20-8-21-14/h5-7H,3-4,8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine?
2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine has a molecular weight of 350.22 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine is sourced from PubChem (CID 63479650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).