3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide

C17H17N3O4 — CID 90548872

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide
SMILESCOc1ccc(C#CCNC(=O)CCn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H17N3O4/c1-24-14-6-4-13(5-7-14)3-2-10-18-15(21)8-11-20-12-9-16(22)19-17(20)23/h4-7,9,12H,8,10-11H2,1H3,(H,18,21)(H,19,22,23)
InChIKeyNUNUGSFPUJAFTQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.10
Rot. Bonds5

About 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide

3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide (PubChem CID 90548872) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide
PubChem CID90548872
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide
SMILESCOc1ccc(C#CCNC(=O)CCn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H17N3O4/c1-24-14-6-4-13(5-7-14)3-2-10-18-15(21)8-11-20-12-9-16(22)19-17(20)23/h4-7,9,12H,8,10-11H2,1H3,(H,18,21)(H,19,22,23)
InChIKeyNUNUGSFPUJAFTQ-UHFFFAOYSA-N
XLogP0.10
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide (CID 90548872) is 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide is COc1ccc(C#CCNC(=O)CCn2ccc(=O)[nH]c2=O)cc1.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide?
The InChIKey is NUNUGSFPUJAFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-24-14-6-4-13(5-7-14)3-2-10-18-15(21)8-11-20-12-9-16(22)19-17(20)23/h4-7,9,12H,8,10-11H2,1H3,(H,18,21)(H,19,22,23).
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide?
3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide has a molecular weight of 327.34 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopyrimidin-1-yl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide is sourced from PubChem (CID 90548872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).