3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C17H21ClN6O — CID 135389997

IUPAC3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCC(COC)Nc1nc(C)nc2c1nnn2-c1ccc(Cl)cc1C
InChIInChI=1S/C17H21ClN6O/c1-5-13(9-25-4)21-16-15-17(20-11(3)19-16)24(23-22-15)14-7-6-12(18)8-10(14)2/h6-8,13H,5,9H2,1-4H3,(H,19,20,21)
InChIKeyDWCZMUZHHPJLIB-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.32
Rot. Bonds6

About 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 135389997) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID135389997
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCC(COC)Nc1nc(C)nc2c1nnn2-c1ccc(Cl)cc1C
InChIInChI=1S/C17H21ClN6O/c1-5-13(9-25-4)21-16-15-17(20-11(3)19-16)24(23-22-15)14-7-6-12(18)8-10(14)2/h6-8,13H,5,9H2,1-4H3,(H,19,20,21)
InChIKeyDWCZMUZHHPJLIB-UHFFFAOYSA-N
XLogP3.32
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-bromo-4-propan-2-ylphenyl)-N-(1-methoxypropan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 10002139
N-heptan-4-yl-5-methyl-3-(2,4,6-trimethylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 10808915
1-(4-methoxy-2-methylphenyl)-6-methyl-N-pentan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 45484981
6-hydrazinyl-N-(1-methoxybutan-2-yl)-2,5-dimethylpyrimidin-4-amine
CID 80918272
3-(1-methoxybutan-2-yl)-N-(4-methoxy-2-methylphenyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 137490685
3-(2-chloro-4,6-dimethylphenyl)-N-(1,3-dimethoxypropan-2-yl)-5-methyltriazolo[4,5-b]pyridin-7-amine
CID 10862079
1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671119
N-[1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671120
2-(4-chloro-2,6-dimethylphenoxy)-N-(1-methoxybutan-2-yl)-6-methylpyridin-4-amine
CID 22603159
[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine
CID 82195240
5-chloro-N-(1-methoxybutan-2-yl)pyrimidin-4-amine
CID 105369448
2-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-3-methoxypropan-1-ol
CID 106192396

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 135389997) is 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCC(COC)Nc1nc(C)nc2c1nnn2-c1ccc(Cl)cc1C.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is DWCZMUZHHPJLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-5-13(9-25-4)21-16-15-17(20-11(3)19-16)24(23-22-15)14-7-6-12(18)8-10(14)2/h6-8,13H,5,9H2,1-4H3,(H,19,20,21).
What are the key properties of 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 360.85 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)-N-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 135389997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).