N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine

C20H29N9 — CID 161351373

IUPACN-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine
SMILESCNc1c(CCC(C)CC(C)(C)C)cnc2ncnn12.c1cnc2cnnn2c1
InChIInChI=1S/C15H25N5.C5H4N4/c1-11(8-15(2,3)4)6-7-12-9-17-14-18-10-19-20(14)13(12)16-5;1-2-6-5-4-7-8-9(5)3-1/h9-11,16H,6-8H2,1-5H3;1-4H
InChIKeyVNYWVRYTXCYRIA-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.30
Rot. Bonds5

About N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine

N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine (PubChem CID 161351373) has the molecular formula C20H29N9 and a molecular weight of 395.52 g/mol. Its IUPAC name is N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound NameN-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine
PubChem CID161351373
Molecular FormulaC20H29N9
Molecular Weight395.52 g/mol
Exact Mass395.25
IUPAC NameN-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine
SMILESCNc1c(CCC(C)CC(C)(C)C)cnc2ncnn12.c1cnc2cnnn2c1
InChIInChI=1S/C15H25N5.C5H4N4/c1-11(8-15(2,3)4)6-7-12-9-17-14-18-10-19-20(14)13(12)16-5;1-2-6-5-4-7-8-9(5)3-1/h9-11,16H,6-8H2,1-5H3;1-4H
InChIKeyVNYWVRYTXCYRIA-UHFFFAOYSA-N
XLogP3.30
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

US10280184, Example E.1.10
CID 118456717
US10280184, Example D.1.1
CID 118466918
US10280184, Example D.1.2
CID 118466925
US10280184, Example E.1.3
CID 118467059
US10280184, Example E.1.2
CID 118467060
US10280184, Example E.1.1
CID 118467063
6-[4-(3-Imidazol-1-ylpropyl)piperidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 132384566
8-[5-[(3-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 91071545
N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine
CID 123822958
2-(8-butyl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-5-[4-(1,1-difluoroethyl)-3-methylcyclohexa-1,3-dien-1-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170267332
N-methyl-8-[5-(pyrimidin-2-ylamino)pentyl]-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 153726872
8-[5-[(6-chloropyrazin-2-yl)amino]pentyl]-N-methyl-2-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 154067761

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine?
The IUPAC name of N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine (CID 161351373) is N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine.
What is the SMILES notation for N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine?
The canonical SMILES for N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine is CNc1c(CCC(C)CC(C)(C)C)cnc2ncnn12.c1cnc2cnnn2c1.
What is the InChIKey of N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine?
The InChIKey is VNYWVRYTXCYRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5.C5H4N4/c1-11(8-15(2,3)4)6-7-12-9-17-14-18-10-19-20(14)13(12)16-5;1-2-6-5-4-7-8-9(5)3-1/h9-11,16H,6-8H2,1-5H3;1-4H.
What are the key properties of N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine?
N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine has a molecular weight of 395.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 161351373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).