3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide

C17H18FN3O3 — CID 50965623

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(F)cc1)C(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18FN3O3/c1-2-9-21(12-13-3-5-14(18)6-4-13)16(23)8-11-20-10-7-15(22)19-17(20)24/h2-7,10H,1,8-9,11-12H2,(H,19,22,24)
InChIKeyYYKDCGHKXAPWQI-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.28
Rot. Bonds7

About 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide

3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide (PubChem CID 50965623) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide
PubChem CID50965623
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(F)cc1)C(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18FN3O3/c1-2-9-21(12-13-3-5-14(18)6-4-13)16(23)8-11-20-10-7-15(22)19-17(20)24/h2-7,10H,1,8-9,11-12H2,(H,19,22,24)
InChIKeyYYKDCGHKXAPWQI-UHFFFAOYSA-N
XLogP1.28
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide (CID 50965623) is 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide is C=CCN(Cc1ccc(F)cc1)C(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide?
The InChIKey is YYKDCGHKXAPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-2-9-21(12-13-3-5-14(18)6-4-13)16(23)8-11-20-10-7-15(22)19-17(20)24/h2-7,10H,1,8-9,11-12H2,(H,19,22,24).
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide?
3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide has a molecular weight of 331.35 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopyrimidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 50965623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).