(2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine

C16H28N4 — CID 164636635

IUPAC(2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine
SMILESCc1cc(C)nc(CN[C@@H](C)CN2CCCCCC2)n1
InChIInChI=1S/C16H28N4/c1-13-10-14(2)19-16(18-13)11-17-15(3)12-20-8-6-4-5-7-9-20/h10,15,17H,4-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyNXZUJRZWEOKWEV-HNNXBMFYSA-N
MW276.43 g/mol
LogP2.45
Rot. Bonds5

About (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine

(2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine (PubChem CID 164636635) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine
PubChem CID164636635
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name(2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine
SMILESCc1cc(C)nc(CN[C@@H](C)CN2CCCCCC2)n1
InChIInChI=1S/C16H28N4/c1-13-10-14(2)19-16(18-13)11-17-15(3)12-20-8-6-4-5-7-9-20/h10,15,17H,4-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyNXZUJRZWEOKWEV-HNNXBMFYSA-N
XLogP2.45
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine?
The IUPAC name of (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine (CID 164636635) is (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine?
The canonical SMILES for (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine is Cc1cc(C)nc(CN[C@@H](C)CN2CCCCCC2)n1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine?
The InChIKey is NXZUJRZWEOKWEV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H28N4/c1-13-10-14(2)19-16(18-13)11-17-15(3)12-20-8-6-4-5-7-9-20/h10,15,17H,4-9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine?
(2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine has a molecular weight of 276.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 164636635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).