2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C17H27N5O3 — CID 91766709

IUPAC2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCc1cc(C)n(CC(=O)N2CCCN(CC(=O)N(C)C)CC2)c(=O)n1
InChIInChI=1S/C17H27N5O3/c1-13-10-14(2)22(17(25)18-13)12-16(24)21-7-5-6-20(8-9-21)11-15(23)19(3)4/h10H,5-9,11-12H2,1-4H3
InChIKeyVKGWQWRTIKNBIJ-UHFFFAOYSA-N
MW349.44 g/mol
LogP-0.52
Rot. Bonds4

About 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 91766709) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID91766709
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCc1cc(C)n(CC(=O)N2CCCN(CC(=O)N(C)C)CC2)c(=O)n1
InChIInChI=1S/C17H27N5O3/c1-13-10-14(2)22(17(25)18-13)12-16(24)21-7-5-6-20(8-9-21)11-15(23)19(3)4/h10H,5-9,11-12H2,1-4H3
InChIKeyVKGWQWRTIKNBIJ-UHFFFAOYSA-N
XLogP-0.52
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 91766709) is 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is Cc1cc(C)n(CC(=O)N2CCCN(CC(=O)N(C)C)CC2)c(=O)n1.
What is the InChIKey of 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is VKGWQWRTIKNBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-13-10-14(2)22(17(25)18-13)12-16(24)21-7-5-6-20(8-9-21)11-15(23)19(3)4/h10H,5-9,11-12H2,1-4H3.
What are the key properties of 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 349.44 g/mol, XLogP of -0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 91766709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).