4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine

C23H25N7 — CID 167006627

IUPAC4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCCCC2c2cccc(-n3nnc4ccccc43)c2)nc(N)n1
InChIInChI=1S/C23H25N7/c1-16-14-22(26-23(24)25-16)29-13-6-2-3-11-20(29)17-8-7-9-18(15-17)30-21-12-5-4-10-19(21)27-28-30/h4-5,7-10,12,14-15,20H,2-3,6,11,13H2,1H3,(H2,24,25,26)
InChIKeyOCFLOWCPNNKHQH-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.22
Rot. Bonds3

About 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine

4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 167006627) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine
PubChem CID167006627
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCCCC2c2cccc(-n3nnc4ccccc43)c2)nc(N)n1
InChIInChI=1S/C23H25N7/c1-16-14-22(26-23(24)25-16)29-13-6-2-3-11-20(29)17-8-7-9-18(15-17)30-21-12-5-4-10-19(21)27-28-30/h4-5,7-10,12,14-15,20H,2-3,6,11,13H2,1H3,(H2,24,25,26)
InChIKeyOCFLOWCPNNKHQH-UHFFFAOYSA-N
XLogP4.22
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine (CID 167006627) is 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCCCC2c2cccc(-n3nnc4ccccc43)c2)nc(N)n1.
What is the InChIKey of 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is OCFLOWCPNNKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7/c1-16-14-22(26-23(24)25-16)29-13-6-2-3-11-20(29)17-8-7-9-18(15-17)30-21-12-5-4-10-19(21)27-28-30/h4-5,7-10,12,14-15,20H,2-3,6,11,13H2,1H3,(H2,24,25,26).
What are the key properties of 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine?
4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 399.50 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(benzotriazol-1-yl)phenyl]azepan-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 167006627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).