6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine

C17H27N7 — CID 136568889

IUPAC6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCCn1ccnc1CN1CCCN(c2cc(N(C)C)ncn2)CC1
InChIInChI=1S/C17H27N7/c1-4-23-9-6-18-17(23)13-22-7-5-8-24(11-10-22)16-12-15(21(2)3)19-14-20-16/h6,9,12,14H,4-5,7-8,10-11,13H2,1-3H3
InChIKeyOXXQGILNWSAFPY-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.47
Rot. Bonds5

About 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine

6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine (PubChem CID 136568889) has the molecular formula C17H27N7 and a molecular weight of 329.45 g/mol. Its IUPAC name is 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine
PubChem CID136568889
Molecular FormulaC17H27N7
Molecular Weight329.45 g/mol
Exact Mass329.23
IUPAC Name6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCCn1ccnc1CN1CCCN(c2cc(N(C)C)ncn2)CC1
InChIInChI=1S/C17H27N7/c1-4-23-9-6-18-17(23)13-22-7-5-8-24(11-10-22)16-12-15(21(2)3)19-14-20-16/h6,9,12,14H,4-5,7-8,10-11,13H2,1-3H3
InChIKeyOXXQGILNWSAFPY-UHFFFAOYSA-N
XLogP1.47
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine?
The IUPAC name of 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine (CID 136568889) is 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine is CCn1ccnc1CN1CCCN(c2cc(N(C)C)ncn2)CC1.
What is the InChIKey of 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine?
The InChIKey is OXXQGILNWSAFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7/c1-4-23-9-6-18-17(23)13-22-7-5-8-24(11-10-22)16-12-15(21(2)3)19-14-20-16/h6,9,12,14H,4-5,7-8,10-11,13H2,1-3H3.
What are the key properties of 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine?
6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine has a molecular weight of 329.45 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-N,N-dimethylpyrimidin-4-amine is sourced from PubChem (CID 136568889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).