N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide

C17H18N4O4 — CID 166420601

IUPACN-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)NCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O4/c1-2-14(22)19-13-7-4-3-6-12(13)16(24)18-9-5-10-21-11-8-15(23)20-17(21)25/h2-4,6-8,11H,1,5,9-10H2,(H,18,24)(H,19,22)(H,20,23,25)
InChIKeyYIKJFHLHSDYAJH-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.48
Rot. Bonds7

About N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide

N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide (PubChem CID 166420601) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide
PubChem CID166420601
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccccc1C(=O)NCCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O4/c1-2-14(22)19-13-7-4-3-6-12(13)16(24)18-9-5-10-21-11-8-15(23)20-17(21)25/h2-4,6-8,11H,1,5,9-10H2,(H,18,24)(H,19,22)(H,20,23,25)
InChIKeyYIKJFHLHSDYAJH-UHFFFAOYSA-N
XLogP0.48
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(ethylsulfonylamino)ethyl]-2-(prop-2-enoylamino)benzamide
CID 166420577
N-[2-(2,4-dioxopyrimidin-1-yl)ethyl]benzamide
CID 130431983
N-[2-[2-(3-indol-1-ylpropylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166420765
N-(2-aminophenyl)-4-(2,4-dioxopyrimidin-1-yl)butanamide
CID 28945204
ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788630
3-(2,4-dioxopyrimidin-1-yl)-N-[10-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]decyl]propanamide
CID 100981619
N-[2-(3-indol-1-ylpropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 30689470
4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]butanoic acid
CID 108788657
4-(2,4-dioxopyrimidin-1-yl)butanoate
CID 6954146
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7633214
5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
CID 91326769
N,N'-bis[2-(3-methoxypropylcarbamoyl)phenyl]hexanediamide
CID 17148582

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide (CID 166420601) is N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccccc1C(=O)NCCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide?
The InChIKey is YIKJFHLHSDYAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-2-14(22)19-13-7-4-3-6-12(13)16(24)18-9-5-10-21-11-8-15(23)20-17(21)25/h2-4,6-8,11H,1,5,9-10H2,(H,18,24)(H,19,22)(H,20,23,25).
What are the key properties of N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide?
N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide has a molecular weight of 342.36 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dioxopyrimidin-1-yl)propyl]-2-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166420601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).