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

C18H21ClN6 — CID 1447169

IUPAC3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccccc1Cn1nnc2c(NCC3CCCCC3)ncnc21
InChIInChI=1S/C18H21ClN6/c19-15-9-5-4-8-14(15)11-25-18-16(23-24-25)17(21-12-22-18)20-10-13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,20,21,22)
InChIKeySKIMSFAMJQLBQY-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.92
Rot. Bonds5

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

3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 1447169) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID1447169
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESClc1ccccc1Cn1nnc2c(NCC3CCCCC3)ncnc21
InChIInChI=1S/C18H21ClN6/c19-15-9-5-4-8-14(15)11-25-18-16(23-24-25)17(21-12-22-18)20-10-13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,20,21,22)
InChIKeySKIMSFAMJQLBQY-UHFFFAOYSA-N
XLogP3.92
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.92
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-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 1447169) is 3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine is Clc1ccccc1Cn1nnc2c(NCC3CCCCC3)ncnc21.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is SKIMSFAMJQLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c19-15-9-5-4-8-14(15)11-25-18-16(23-24-25)17(21-12-22-18)20-10-13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,20,21,22).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 356.86 g/mol, XLogP of 3.92, 5 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-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 1447169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).