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

C28H34FN5O3S — CID 58656404

IUPAC6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C28H34FN5O3S/c1-3-21-17-23(8-5-20(21)2)30-25-18-26(35)34(28(37)31-25)11-4-16-38-19-27(36)33-14-12-32(13-15-33)24-9-6-22(29)7-10-24/h5-10,17-18,30H,3-4,11-16,19H2,1-2H3,(H,31,37)
InChIKeyICLUYBWHAQTXAJ-UHFFFAOYSA-N
MW539.68 g/mol
LogP3.76
Rot. Bonds10

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

6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione (PubChem CID 58656404) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione
PubChem CID58656404
Molecular FormulaC28H34FN5O3S
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Name6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C28H34FN5O3S/c1-3-21-17-23(8-5-20(21)2)30-25-18-26(35)34(28(37)31-25)11-4-16-38-19-27(36)33-14-12-32(13-15-33)24-9-6-22(29)7-10-24/h5-10,17-18,30H,3-4,11-16,19H2,1-2H3,(H,31,37)
InChIKeyICLUYBWHAQTXAJ-UHFFFAOYSA-N
XLogP3.76
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-(4-methylphenyl)-1H-pyrimidine-2,4-dione
CID 7080748
6-(3-Ethyl-4-methyl-phenylamino)-3-(4-piperidin-1-yl-butyl)-1H-pyrimidine-2,4-dione
CID 10894304
3-(4-Methoxy-butyl)-6-(4-methyl-3-thiocyanatomethyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 11036133
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 24687470
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 24982124

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione (CID 58656404) is 6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCSCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ICLUYBWHAQTXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3S/c1-3-21-17-23(8-5-20(21)2)30-25-18-26(35)34(28(37)31-25)11-4-16-38-19-27(36)33-14-12-32(13-15-33)24-9-6-22(29)7-10-24/h5-10,17-18,30H,3-4,11-16,19H2,1-2H3,(H,31,37).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione has a molecular weight of 539.68 g/mol, XLogP of 3.76, 10 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-[3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 58656404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).