5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

C17H21ClN6O — CID 91164508

IUPAC5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCC(CC)Nc1cc(Nc2ccc(OC)cc2Cl)nc2ncnn12
InChIInChI=1S/C17H21ClN6O/c1-4-11(5-2)21-16-9-15(23-17-19-10-20-24(16)17)22-14-7-6-12(25-3)8-13(14)18/h6-11,21H,4-5H2,1-3H3,(H,19,20,22,23)
InChIKeyNHXHCKNOGLCEQQ-UHFFFAOYSA-N
MW360.85 g/mol
LogP4.13
Rot. Bonds7

About 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 91164508) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID91164508
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCC(CC)Nc1cc(Nc2ccc(OC)cc2Cl)nc2ncnn12
InChIInChI=1S/C17H21ClN6O/c1-4-11(5-2)21-16-9-15(23-17-19-10-20-24(16)17)22-14-7-6-12(25-3)8-13(14)18/h6-11,21H,4-5H2,1-3H3,(H,19,20,22,23)
InChIKeyNHXHCKNOGLCEQQ-UHFFFAOYSA-N
XLogP4.13
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918380
N-(5-chloro-2-methoxyphenyl)-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22433978
2-chloro-4-methoxy-N-(4-methoxyphenyl)aniline
CID 139794718
5-ethyl-N-[3-(4-methoxyphenyl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133270243
(2R)-2-N-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 92761294
N-(1-chloro-3-methoxypropan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 106181451
(2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol
CID 95900420
6-chloro-N-(2-chloro-5-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 55079735
5-(4-methoxyphenyl)-N-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46094547
N-[(1R)-1-(4-chlorophenyl)propyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 30039564
N-(4-ethoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 743051
1-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-methoxypropan-2-ol
CID 102918881

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (CID 91164508) is 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is CCC(CC)Nc1cc(Nc2ccc(OC)cc2Cl)nc2ncnn12.
What is the InChIKey of 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is NHXHCKNOGLCEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-4-11(5-2)21-16-9-15(23-17-19-10-20-24(16)17)22-14-7-6-12(25-3)8-13(14)18/h6-11,21H,4-5H2,1-3H3,(H,19,20,22,23).
What are the key properties of 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 360.85 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 91164508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).