3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C18H22Br2N6 — CID 10552787

IUPAC3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCC(CCC)Nc1nc(C)nc2c1nnn2-c1ccc(Br)cc1Br
InChIInChI=1S/C18H22Br2N6/c1-4-6-13(7-5-2)23-17-16-18(22-11(3)21-17)26(25-24-16)15-9-8-12(19)10-14(15)20/h8-10,13H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyFMUGNCSNUDORFS-UHFFFAOYSA-N
MW482.22 g/mol
LogP5.42
Rot. Bonds7

About 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine

3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10552787) has the molecular formula C18H22Br2N6 and a molecular weight of 482.22 g/mol. Its IUPAC name is 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10552787
Molecular FormulaC18H22Br2N6
Molecular Weight482.22 g/mol
Exact Mass480.03
IUPAC Name3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCC(CCC)Nc1nc(C)nc2c1nnn2-c1ccc(Br)cc1Br
InChIInChI=1S/C18H22Br2N6/c1-4-6-13(7-5-2)23-17-16-18(22-11(3)21-17)26(25-24-16)15-9-8-12(19)10-14(15)20/h8-10,13H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyFMUGNCSNUDORFS-UHFFFAOYSA-N
XLogP5.42
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.22
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 10552787) is 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCCC(CCC)Nc1nc(C)nc2c1nnn2-c1ccc(Br)cc1Br.
What is the InChIKey of 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is FMUGNCSNUDORFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2N6/c1-4-6-13(7-5-2)23-17-16-18(22-11(3)21-17)26(25-24-16)15-9-8-12(19)10-14(15)20/h8-10,13H,4-7H2,1-3H3,(H,21,22,23).
What are the key properties of 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 482.22 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromophenyl)-N-heptan-4-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10552787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).