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

C21H30N6 — CID 10808915

IUPACN-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCC(CCC)Nc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIInChI=1S/C21H30N6/c1-7-9-17(10-8-2)24-20-18-21(23-16(6)22-20)27(26-25-18)19-14(4)11-13(3)12-15(19)5/h11-12,17H,7-10H2,1-6H3,(H,22,23,24)
InChIKeyMGRCDMXDKKALGC-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.82
Rot. Bonds7

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

N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10808915) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID10808915
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC NameN-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCC(CCC)Nc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIInChI=1S/C21H30N6/c1-7-9-17(10-8-2)24-20-18-21(23-16(6)22-20)27(26-25-18)19-14(4)11-13(3)12-15(19)5/h11-12,17H,7-10H2,1-6H3,(H,22,23,24)
InChIKeyMGRCDMXDKKALGC-UHFFFAOYSA-N
XLogP4.82
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine (CID 10808915) is N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine is CCCC(CCC)Nc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C.
What is the InChIKey of N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MGRCDMXDKKALGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c1-7-9-17(10-8-2)24-20-18-21(23-16(6)22-20)27(26-25-18)19-14(4)11-13(3)12-15(19)5/h11-12,17H,7-10H2,1-6H3,(H,22,23,24).
What are the key properties of N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine?
N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 366.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10808915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).