3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

C28H37N5O2 — CID 10863712

IUPAC3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCN(Cc4ccccc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C28H37N5O2/c1-3-24-19-25(12-11-22(24)2)29-26-20-27(34)33(28(35)30-26)14-8-7-13-31-15-17-32(18-16-31)21-23-9-5-4-6-10-23/h4-6,9-12,19-20,29H,3,7-8,13-18,21H2,1-2H3,(H,30,35)
InChIKeyAPZSVJYVZHEMJV-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.75
Rot. Bonds10

About 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (PubChem CID 10863712) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
PubChem CID10863712
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCN(Cc4ccccc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C28H37N5O2/c1-3-24-19-25(12-11-22(24)2)29-26-20-27(34)33(28(35)30-26)14-8-7-13-31-15-17-32(18-16-31)21-23-9-5-4-6-10-23/h4-6,9-12,19-20,29H,3,7-8,13-18,21H2,1-2H3,(H,30,35)
InChIKeyAPZSVJYVZHEMJV-UHFFFAOYSA-N
XLogP3.75
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dimethylanilino)-1H-pyrimidine-2,4-dione
CID 737912
3-(4-Hydroxybutyl)-6-(3-ethyl-4-methylanilino)uracil
CID 10448521
3-cyclohexyl-6-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
CID 45100448
6-(3-Ethyl-4-methyl-phenylamino)-3-(3-hydroxy-propyl)-1H-pyrimidine-2,4-dione
CID 509278
1,1-Dibutyl-3-(3,4-dimethylphenyl)urea
CID 3456501
1,1-Dibenzyl-3-(3,4-xylyl)urea
CID 3687938
N-{2-[4-(4-ethylphenyl)-1-piperazinyl]ethyl}-N'-phenylurea
CID 1256791
2-(4-amino-3-methyl-2,6-dioxo-5-piperidin-1-ylpyrimidin-1-yl)-N-(3-cyanophenyl)acetamide
CID 2124224
N-(3,4-dimethylphenyl)-N'-[2-(1-piperidinyl)ethyl]urea
CID 6468665
N-(3,4-dimethylphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
CID 24818459
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-(3,4-dimethylphenyl)urea
CID 1305919
N-[3-(4-methylpiperazin-1-yl)propyl]-N'-1-naphthylurea
CID 3237299

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (CID 10863712) is 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCN3CCN(Cc4ccccc4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The InChIKey is APZSVJYVZHEMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-3-24-19-25(12-11-22(24)2)29-26-20-27(34)33(28(35)30-26)14-8-7-13-31-15-17-32(18-16-31)21-23-9-5-4-6-10-23/h4-6,9-12,19-20,29H,3,7-8,13-18,21H2,1-2H3,(H,30,35).
What are the key properties of 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 475.64 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperazin-1-yl)butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10863712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).