ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide

C16H27N3O3 — CID 163281705

IUPACethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide
SMILESCC.CC.CC(C)C(=O)NCC#Cc1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O3.2C2H6/c1-8(2)10(16)13-6-4-5-9-7-15(3)12(18)14-11(9)17;2*1-2/h7-8H,6H2,1-3H3,(H,13,16)(H,14,17,18);2*1-2H3
InChIKeyDRJXSSOVNKVIMO-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.25
Rot. Bonds2

About ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide

ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide (PubChem CID 163281705) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide.

Molecular Properties

Compound Nameethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide
PubChem CID163281705
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nameethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide
SMILESCC.CC.CC(C)C(=O)NCC#Cc1cn(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O3.2C2H6/c1-8(2)10(16)13-6-4-5-9-7-15(3)12(18)14-11(9)17;2*1-2/h7-8H,6H2,1-3H3,(H,13,16)(H,14,17,18);2*1-2H3
InChIKeyDRJXSSOVNKVIMO-UHFFFAOYSA-N
XLogP1.25
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide?
The IUPAC name of ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide (CID 163281705) is ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide.
What is the SMILES notation for ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide?
The canonical SMILES for ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide is CC.CC.CC(C)C(=O)NCC#Cc1cn(C)c(=O)[nH]c1=O.
What is the InChIKey of ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide?
The InChIKey is DRJXSSOVNKVIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3.2C2H6/c1-8(2)10(16)13-6-4-5-9-7-15(3)12(18)14-11(9)17;2*1-2/h7-8H,6H2,1-3H3,(H,13,16)(H,14,17,18);2*1-2H3.
What are the key properties of ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide?
ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide has a molecular weight of 309.41 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide is sourced from PubChem (CID 163281705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).