2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine

C14H14BrN3O2 — CID 62204227

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N)nc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C14H14BrN3O2/c1-7(2)10-5-12(16)18-14(17-10)8-3-9(15)13-11(4-8)19-6-20-13/h3-5,7H,6H2,1-2H3,(H2,16,17,18)
InChIKeyMFWCORUAKDSIFX-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.34
Rot. Bonds2

About 2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine

2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 62204227) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID62204227
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N)nc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C14H14BrN3O2/c1-7(2)10-5-12(16)18-14(17-10)8-3-9(15)13-11(4-8)19-6-20-13/h3-5,7H,6H2,1-2H3,(H2,16,17,18)
InChIKeyMFWCORUAKDSIFX-UHFFFAOYSA-N
XLogP3.34
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine
CID 66311682
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine
CID 63405600
2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
CID 63613781
5-(7-bromo-1,3-benzodioxol-5-yl)-2-methyl-3-propan-2-ylimidazol-4-amine
CID 62224666
2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66298162
2-(7-chloro-1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-amine
CID 55063355
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine
CID 60999394
1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61283062
2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine
CID 63479650
6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine
CID 62204219
7-bromo-1,3-benzodioxol-5-amine
CID 136574209
2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114360710

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine (CID 62204227) is 2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(N)nc(-c2cc(Br)c3c(c2)OCO3)n1.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is MFWCORUAKDSIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-7(2)10-5-12(16)18-14(17-10)8-3-9(15)13-11(4-8)19-6-20-13/h3-5,7H,6H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine?
2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 336.19 g/mol, XLogP of 3.34, 2 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)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 62204227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).