4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one

C20H27FN4O4S — CID 141227583

IUPAC4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C)C(F)C2)cc1-c1nc(CC)cc(=O)[nH]1
InChIInChI=1S/C20H27FN4O4S/c1-4-10-29-17-7-6-15(30(27,28)25-9-8-24(3)18(21)13-25)12-16(17)20-22-14(5-2)11-19(26)23-20/h6-7,11-12,18H,4-5,8-10,13H2,1-3H3,(H,22,23,26)
InChIKeyGKPHGMYFQWPMAP-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.02
Rot. Bonds7

About 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one

4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one (PubChem CID 141227583) has the molecular formula C20H27FN4O4S and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one
PubChem CID141227583
Molecular FormulaC20H27FN4O4S
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC Name4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C)C(F)C2)cc1-c1nc(CC)cc(=O)[nH]1
InChIInChI=1S/C20H27FN4O4S/c1-4-10-29-17-7-6-15(30(27,28)25-9-8-24(3)18(21)13-25)12-16(17)20-22-14(5-2)11-19(26)23-20/h6-7,11-12,18H,4-5,8-10,13H2,1-3H3,(H,22,23,26)
InChIKeyGKPHGMYFQWPMAP-UHFFFAOYSA-N
XLogP2.02
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829
2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146624467
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10230401
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588
3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135548000
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788392
2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 146624436
3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoic acid
CID 135452935
ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate
CID 137315714
1-[3-(8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl)-4-propoxyphenyl]sulfonylpiperidine-3-carboxylic acid
CID 135770608
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139983349

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one (CID 141227583) is 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one is CCCOc1ccc(S(=O)(=O)N2CCN(C)C(F)C2)cc1-c1nc(CC)cc(=O)[nH]1.
What is the InChIKey of 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one?
The InChIKey is GKPHGMYFQWPMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4S/c1-4-10-29-17-7-6-15(30(27,28)25-9-8-24(3)18(21)13-25)12-16(17)20-22-14(5-2)11-19(26)23-20/h6-7,11-12,18H,4-5,8-10,13H2,1-3H3,(H,22,23,26).
What are the key properties of 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one?
4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 438.53 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 141227583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).