2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine

C20H28N4 — CID 112918906

IUPAC2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine
SMILESCCN(Cc1ccccc1)c1cc(C)nc(N2CCCCCC2)n1
InChIInChI=1S/C20H28N4/c1-3-23(16-18-11-7-6-8-12-18)19-15-17(2)21-20(22-19)24-13-9-4-5-10-14-24/h6-8,11-12,15H,3-5,9-10,13-14,16H2,1-2H3
InChIKeyVDULCKPHXXNWHO-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.19
Rot. Bonds5

About 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine

2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine (PubChem CID 112918906) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine
PubChem CID112918906
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine
SMILESCCN(Cc1ccccc1)c1cc(C)nc(N2CCCCCC2)n1
InChIInChI=1S/C20H28N4/c1-3-23(16-18-11-7-6-8-12-18)19-15-17(2)21-20(22-19)24-13-9-4-5-10-14-24/h6-8,11-12,15H,3-5,9-10,13-14,16H2,1-2H3
InChIKeyVDULCKPHXXNWHO-UHFFFAOYSA-N
XLogP4.19
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine (CID 112918906) is 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine is CCN(Cc1ccccc1)c1cc(C)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine?
The InChIKey is VDULCKPHXXNWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-3-23(16-18-11-7-6-8-12-18)19-15-17(2)21-20(22-19)24-13-9-4-5-10-14-24/h6-8,11-12,15H,3-5,9-10,13-14,16H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine?
2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine has a molecular weight of 324.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine is sourced from PubChem (CID 112918906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).