3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C19H25BrN6O2 — CID 10813394

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOCC(COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C19H25BrN6O2/c1-11(2)13-6-7-16(15(20)8-13)26-19-17(24-25-26)18(21-12(3)22-19)23-14(9-27-4)10-28-5/h6-8,11,14H,9-10H2,1-5H3,(H,21,22,23)
InChIKeyCLSCVCVRBTWJGR-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.48
Rot. Bonds8

About 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10813394) has the molecular formula C19H25BrN6O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10813394
Molecular FormulaC19H25BrN6O2
Molecular Weight449.35 g/mol
Exact Mass448.12
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOCC(COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C19H25BrN6O2/c1-11(2)13-6-7-16(15(20)8-13)26-19-17(24-25-26)18(21-12(3)22-19)23-14(9-27-4)10-28-5/h6-8,11,14H,9-10H2,1-5H3,(H,21,22,23)
InChIKeyCLSCVCVRBTWJGR-UHFFFAOYSA-N
XLogP3.48
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 10813394) is 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is COCC(COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is CLSCVCVRBTWJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN6O2/c1-11(2)13-6-7-16(15(20)8-13)26-19-17(24-25-26)18(21-12(3)22-19)23-14(9-27-4)10-28-5/h6-8,11,14H,9-10H2,1-5H3,(H,21,22,23).
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 449.35 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-propan-2-ylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10813394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).