3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine

C21H30N6 — CID 12051965

IUPAC3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCC(CC)n1nnc2c(Nc3c(C)cc(C)cc3C)nc(C)nc21
InChIInChI=1S/C21H30N6/c1-7-9-10-17(8-2)27-21-19(25-26-27)20(22-16(6)23-21)24-18-14(4)11-13(3)12-15(18)5/h11-12,17H,7-10H2,1-6H3,(H,22,23,24)
InChIKeyFSWQKTULLLRNAS-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.34
Rot. Bonds7

About 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine

3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 12051965) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID12051965
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC Name3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCC(CC)n1nnc2c(Nc3c(C)cc(C)cc3C)nc(C)nc21
InChIInChI=1S/C21H30N6/c1-7-9-10-17(8-2)27-21-19(25-26-27)20(22-16(6)23-21)24-18-14(4)11-13(3)12-15(18)5/h11-12,17H,7-10H2,1-6H3,(H,22,23,24)
InChIKeyFSWQKTULLLRNAS-UHFFFAOYSA-N
XLogP5.34
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-hexan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 12051964
N-(2-bromo-4-propan-2-ylphenyl)-3-heptan-3-yl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 12051943
3-(1-methoxybutan-2-yl)-N-(4-methoxy-2-methylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 137490685
N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 10808915
3-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 7584273
6-methyl-1-pentan-3-yl-N-(2,4,6-trimethylphenyl)pyrrolo[3,2-c]pyridin-4-amine
CID 22253394
6-(1-methoxybutan-2-yloxy)-2,5-dimethyl-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 139568782
N-butyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10665582
8-ethyl-9-heptan-3-yl-6-(2,4,6-trimethylphenyl)purine
CID 18001430
7-methyl-1-pentan-3-yl-5-(2,4,6-trimethylanilino)-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 18386617
N-(2-bromo-4,6-dimethoxyphenyl)-6-methyl-1-pentan-3-yltriazolo[4,5-c]pyridin-4-amine
CID 12051985
4-N,4-N-diethyl-2-methyl-6-N-(2,4,6-trimethylphenyl)pyrimidine-4,6-diamine
CID 112875669

Frequently Asked Questions

What is the IUPAC name of 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine (CID 12051965) is 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine is CCCCC(CC)n1nnc2c(Nc3c(C)cc(C)cc3C)nc(C)nc21.
What is the InChIKey of 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is FSWQKTULLLRNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c1-7-9-10-17(8-2)27-21-19(25-26-27)20(22-16(6)23-21)24-18-14(4)11-13(3)12-15(18)5/h11-12,17H,7-10H2,1-6H3,(H,22,23,24).
What are the key properties of 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 366.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-3-yl-5-methyl-N-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 12051965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).