2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide

C20H32N4O3 — CID 154876164

IUPAC2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide
SMILESCCC(C)CC(=O)N1CCCC(NC(=O)Cn2c(C)cc(C)nc2=O)CC1
InChIInChI=1S/C20H32N4O3/c1-5-14(2)11-19(26)23-9-6-7-17(8-10-23)22-18(25)13-24-16(4)12-15(3)21-20(24)27/h12,14,17H,5-11,13H2,1-4H3,(H,22,25)
InChIKeyXTFOAVZVIGVPIO-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.79
Rot. Bonds6

About 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide

2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide (PubChem CID 154876164) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide
PubChem CID154876164
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide
SMILESCCC(C)CC(=O)N1CCCC(NC(=O)Cn2c(C)cc(C)nc2=O)CC1
InChIInChI=1S/C20H32N4O3/c1-5-14(2)11-19(26)23-9-6-7-17(8-10-23)22-18(25)13-24-16(4)12-15(3)21-20(24)27/h12,14,17H,5-11,13H2,1-4H3,(H,22,25)
InChIKeyXTFOAVZVIGVPIO-UHFFFAOYSA-N
XLogP1.79
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide?
The IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide (CID 154876164) is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide.
What is the SMILES notation for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide?
The canonical SMILES for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide is CCC(C)CC(=O)N1CCCC(NC(=O)Cn2c(C)cc(C)nc2=O)CC1.
What is the InChIKey of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide?
The InChIKey is XTFOAVZVIGVPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-5-14(2)11-19(26)23-9-6-7-17(8-10-23)22-18(25)13-24-16(4)12-15(3)21-20(24)27/h12,14,17H,5-11,13H2,1-4H3,(H,22,25).
What are the key properties of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide?
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide has a molecular weight of 376.50 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(3-methylpentanoyl)azepan-4-yl]acetamide is sourced from PubChem (CID 154876164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).