3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide

C21H18N4O3 — CID 55549916

IUPAC3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C21H18N4O3/c1-14-18(20(27)25-21(28)23-14)10-11-19(26)24-17-7-4-5-15(13-17)8-9-16-6-2-3-12-22-16/h2-7,12-13H,10-11H2,1H3,(H,24,26)(H2,23,25,27,28)
InChIKeyAUQYNTLJPZFYLU-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.74
Rot. Bonds4

About 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide

3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide (PubChem CID 55549916) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide
PubChem CID55549916
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C21H18N4O3/c1-14-18(20(27)25-21(28)23-14)10-11-19(26)24-17-7-4-5-15(13-17)8-9-16-6-2-3-12-22-16/h2-7,12-13H,10-11H2,1H3,(H,24,26)(H2,23,25,27,28)
InChIKeyAUQYNTLJPZFYLU-UHFFFAOYSA-N
XLogP1.74
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxyphenyl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 154858210
4-phenoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 134053013
4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 18272046
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 25349299
2-(4-propanoylphenoxy)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 18283760
2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 134053060
2-(3-fluorophenyl)-N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]acetamide
CID 55824933
2-(2,3-dihydro-1H-inden-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 55539689
N-[2-oxo-2-[3-(2-pyridin-2-ylethynyl)anilino]ethyl]furan-2-carboxamide
CID 25331932
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
2-(3-methoxyphenyl)sulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 78889053
3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55987614

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide?
The IUPAC name of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide (CID 55549916) is 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide.
What is the SMILES notation for 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide?
The canonical SMILES for 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cccc(C#Cc2ccccn2)c1.
What is the InChIKey of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide?
The InChIKey is AUQYNTLJPZFYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-14-18(20(27)25-21(28)23-14)10-11-19(26)24-17-7-4-5-15(13-17)8-9-16-6-2-3-12-22-16/h2-7,12-13H,10-11H2,1H3,(H,24,26)(H2,23,25,27,28).
What are the key properties of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide?
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide has a molecular weight of 374.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide is sourced from PubChem (CID 55549916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).