3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine

C18H21ClN6 — CID 10642046

IUPAC3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC1CCCC(Nc2ncnc3c2nnn3Cc2ccccc2Cl)C1
InChIInChI=1S/C18H21ClN6/c1-12-5-4-7-14(9-12)22-17-16-18(21-11-20-17)25(24-23-16)10-13-6-2-3-8-15(13)19/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3,(H,20,21,22)
InChIKeyYOQCHWGMJSBDOY-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.91
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine

3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10642046) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID10642046
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCC1CCCC(Nc2ncnc3c2nnn3Cc2ccccc2Cl)C1
InChIInChI=1S/C18H21ClN6/c1-12-5-4-7-14(9-12)22-17-16-18(21-11-20-17)25(24-23-16)10-13-6-2-3-8-15(13)19/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3,(H,20,21,22)
InChIKeyYOQCHWGMJSBDOY-UHFFFAOYSA-N
XLogP3.91
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine (CID 10642046) is 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine is CC1CCCC(Nc2ncnc3c2nnn3Cc2ccccc2Cl)C1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YOQCHWGMJSBDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-12-5-4-7-14(9-12)22-17-16-18(21-11-20-17)25(24-23-16)10-13-6-2-3-8-15(13)19/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3,(H,20,21,22).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 356.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10642046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).