5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine

C9H11BrN6O — CID 114185566

IUPAC5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCCc2ncon2)n1
InChIInChI=1S/C9H11BrN6O/c1-11-9-13-4-6(10)8(15-9)12-3-2-7-14-5-17-16-7/h4-5H,2-3H2,1H3,(H2,11,12,13,15)
InChIKeyXHHLXHPGNAYHGD-UHFFFAOYSA-N
MW299.13 g/mol
LogP1.32
Rot. Bonds5

About 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine

5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 114185566) has the molecular formula C9H11BrN6O and a molecular weight of 299.13 g/mol. Its IUPAC name is 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID114185566
Molecular FormulaC9H11BrN6O
Molecular Weight299.13 g/mol
Exact Mass298.02
IUPAC Name5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCCc2ncon2)n1
InChIInChI=1S/C9H11BrN6O/c1-11-9-13-4-6(10)8(15-9)12-3-2-7-14-5-17-16-7/h4-5H,2-3H2,1H3,(H2,11,12,13,15)
InChIKeyXHHLXHPGNAYHGD-UHFFFAOYSA-N
XLogP1.32
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine (CID 114185566) is 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine is CNc1ncc(Br)c(NCCc2ncon2)n1.
What is the InChIKey of 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is XHHLXHPGNAYHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6O/c1-11-9-13-4-6(10)8(15-9)12-3-2-7-14-5-17-16-7/h4-5H,2-3H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine?
5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 299.13 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 114185566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).