6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione

C27H32FN5O3S — CID 58656391

IUPAC6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C27H32FN5O3S/c1-3-20-16-22(7-4-19(20)2)29-24-17-25(34)33(27(36)30-24)14-15-37-18-26(35)32-12-10-31(11-13-32)23-8-5-21(28)6-9-23/h4-9,16-17,29H,3,10-15,18H2,1-2H3,(H,30,36)
InChIKeyIYVXCTGRQYKLKO-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.37
Rot. Bonds9

About 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione (PubChem CID 58656391) has the molecular formula C27H32FN5O3S and a molecular weight of 525.65 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione
PubChem CID58656391
Molecular FormulaC27H32FN5O3S
Molecular Weight525.65 g/mol
Exact Mass525.22
IUPAC Name6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C27H32FN5O3S/c1-3-20-16-22(7-4-19(20)2)29-24-17-25(34)33(27(36)30-24)14-15-37-18-26(35)32-12-10-31(11-13-32)23-8-5-21(28)6-9-23/h4-9,16-17,29H,3,10-15,18H2,1-2H3,(H,30,36)
InChIKeyIYVXCTGRQYKLKO-UHFFFAOYSA-N
XLogP3.37
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-6-[(3,4-dimethylphenyl)amino]pyrimidine-2,4(1H,3H)-dione
CID 3237829
6-(3-Ethyl-4-methyl-phenylamino)-3-{5-[4-(4-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-pentyl}-1H-pyrimidine-2,4-dione
CID 10289026
3-[4-(4-Benzyl-piperazin-1-yl)-butyl]-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 10863712
6-(3-Ethyl-4-methyl-phenylamino)-3-(4-thiomorpholin-4-yl-butyl)-1H-pyrimidine-2,4-dione
CID 11025824
6-(3-Ethyl-4-methyl-phenylamino)-3-{4-[4-(4-fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-pyrimidine-2,4-dione
CID 11049100
3-[2-(4-Benzoyl-piperazin-1-yl)-ethyl]-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 11712332
6-(3-ethyl-4-methylanilino)-3-(4-piperazin-1-ylbutyl)-1H-pyrimidine-2,4-dione;dihydrochloride
CID 23499112
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]urea
CID 132008468
6-(4-benzylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 3242476
N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide
CID 3242591
3-[(4-fluorophenyl)methyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione
CID 7080712
6-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)-1H-pyrimidine-2,4-dione
CID 7080748

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione (CID 58656391) is 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is IYVXCTGRQYKLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3S/c1-3-20-16-22(7-4-19(20)2)29-24-17-25(34)33(27(36)30-24)14-15-37-18-26(35)32-12-10-31(11-13-32)23-8-5-21(28)6-9-23/h4-9,16-17,29H,3,10-15,18H2,1-2H3,(H,30,36).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 525.65 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 58656391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).