2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C18H30N6O2 — CID 134701057

IUPAC2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(c2nccc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C18H30N6O2/c1-21(2)17(26)14-22-8-3-9-24(13-12-22)18-19-7-4-16(20-18)23-10-5-15(25)6-11-23/h4,7,15,25H,3,5-6,8-14H2,1-2H3
InChIKeyJIXFITCYQJNQIW-UHFFFAOYSA-N
MW362.48 g/mol
LogP0.04
Rot. Bonds4

About 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 134701057) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID134701057
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(c2nccc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C18H30N6O2/c1-21(2)17(26)14-22-8-3-9-24(13-12-22)18-19-7-4-16(20-18)23-10-5-15(25)6-11-23/h4,7,15,25H,3,5-6,8-14H2,1-2H3
InChIKeyJIXFITCYQJNQIW-UHFFFAOYSA-N
XLogP0.04
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 134701057) is 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(c2nccc(N3CCC(O)CC3)n2)CC1.
What is the InChIKey of 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is JIXFITCYQJNQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-21(2)17(26)14-22-8-3-9-24(13-12-22)18-19-7-4-16(20-18)23-10-5-15(25)6-11-23/h4,7,15,25H,3,5-6,8-14H2,1-2H3.
What are the key properties of 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 362.48 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 134701057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).