3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one

C19H19FN4O2 — CID 10066703

IUPAC3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one
SMILESCCOc1ccc(C#CC(=O)N2CCN(c3ncccn3)C(F)C2)cc1
InChIInChI=1S/C19H19FN4O2/c1-2-26-16-7-4-15(5-8-16)6-9-18(25)23-12-13-24(17(20)14-23)19-21-10-3-11-22-19/h3-5,7-8,10-11,17H,2,12-14H2,1H3
InChIKeyGCUKZCRRSUGUTI-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.87
Rot. Bonds3

About 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one

3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one (PubChem CID 10066703) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one
PubChem CID10066703
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one
SMILESCCOc1ccc(C#CC(=O)N2CCN(c3ncccn3)C(F)C2)cc1
InChIInChI=1S/C19H19FN4O2/c1-2-26-16-7-4-15(5-8-16)6-9-18(25)23-12-13-24(17(20)14-23)19-21-10-3-11-22-19/h3-5,7-8,10-11,17H,2,12-14H2,1H3
InChIKeyGCUKZCRRSUGUTI-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
4-ethoxy-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 9243282
(2,4-diethoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 6469090
(4-ethoxyphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178518
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952994
N-(4-ethoxyphenyl)-3-(pyrimidin-2-ylamino)azetidine-1-carboxamide
CID 121187581
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
4-[4-[3-(4-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-1H-furo[3,4-c]pyridin-3-one
CID 11773315
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 11380154
3-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]prop-2-yn-1-one
CID 122421205

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one (CID 10066703) is 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one is CCOc1ccc(C#CC(=O)N2CCN(c3ncccn3)C(F)C2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one?
The InChIKey is GCUKZCRRSUGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-2-26-16-7-4-15(5-8-16)6-9-18(25)23-12-13-24(17(20)14-23)19-21-10-3-11-22-19/h3-5,7-8,10-11,17H,2,12-14H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one?
3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one has a molecular weight of 354.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(3-fluoro-4-pyrimidin-2-ylpiperazin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 10066703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).