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

C28H36N4O3 — CID 10928878

IUPAC6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccccc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C28H36N4O3/c1-3-22-19-24(12-11-21(22)2)29-25-20-26(33)32(27(34)30-25)16-8-7-15-31-17-13-28(35,14-18-31)23-9-5-4-6-10-23/h4-6,9-12,19-20,29,35H,3,7-8,13-18H2,1-2H3,(H,30,34)
InChIKeyPHHQNJICBLTWTH-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.91
Rot. Bonds9

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

6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione (PubChem CID 10928878) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione
PubChem CID10928878
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccccc4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C28H36N4O3/c1-3-22-19-24(12-11-21(22)2)29-25-20-26(33)32(27(34)30-25)16-8-7-15-31-17-13-28(35,14-18-31)23-9-5-4-6-10-23/h4-6,9-12,19-20,29,35H,3,7-8,13-18H2,1-2H3,(H,30,34)
InChIKeyPHHQNJICBLTWTH-UHFFFAOYSA-N
XLogP3.91
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

6-(3-Ethyl-4-methyl-phenylamino)-3-(8-hydroxy-octyl)-1H-pyrimidine-2,4-dione
CID 10215777
3-[4-(4-Benzyl-piperazin-1-yl)-butyl]-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 10863712
3-{4-[4-(4-Chloro-3-trifluoromethyl-phenyl)-4-hydroxy-piperidin-1-yl]-butyl}-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 10929920
3-{4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-butyl}-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 11813233
4-hydroxy-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide
CID 6459805
6-(3-Ethyl-4-methyl-phenylamino)-3-(4-piperidin-1-yl-butyl)-1H-pyrimidine-2,4-dione
CID 10894304
6-(3-Ethyl-4-methyl-phenylamino)-3-(9-hydroxy-nonyl)-1H-pyrimidine-2,4-dione
CID 11531174
6-(3-Ethyl-4-methyl-phenylamino)-3-(10-hydroxy-decyl)-1H-pyrimidine-2,4-dione
CID 11632749
3-[(dimethylamino)methyl]-4-hydroxy-N,4-diphenylpiperidine-1-carboxamide;hydrochloride
CID 162655156
4-(4-fluorophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071955
6-[3-(1-Hydroxy-ethyl)-4-methyl-phenylamino]-3-(4-methoxy-butyl)-1H-pyrimidine-2,4-dione
CID 11046260
1-Piperidineacetamide, 4-hydroxy-4-phenyl-N-((phenylamino)carbonyl)-
CID 3053601

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione (CID 10928878) is 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccccc4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione?
The InChIKey is PHHQNJICBLTWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-3-22-19-24(12-11-21(22)2)29-25-20-26(33)32(27(34)30-25)16-8-7-15-31-17-13-28(35,14-18-31)23-9-5-4-6-10-23/h4-6,9-12,19-20,29,35H,3,7-8,13-18H2,1-2H3,(H,30,34).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione has a molecular weight of 476.62 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-[4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10928878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).