3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

C23H29N5O3S — CID 58656405

IUPAC3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCSCc3noc(C4CCC4)n3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C23H29N5O3S/c1-3-16-12-18(9-8-15(16)2)24-19-13-21(29)28(23(30)26-19)10-5-11-32-14-20-25-22(31-27-20)17-6-4-7-17/h8-9,12-13,17,24H,3-7,10-11,14H2,1-2H3,(H,26,30)
InChIKeyDPMLGCKBPDDLQZ-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.13
Rot. Bonds10

About 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (PubChem CID 58656405) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
PubChem CID58656405
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCSCc3noc(C4CCC4)n3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C23H29N5O3S/c1-3-16-12-18(9-8-15(16)2)24-19-13-21(29)28(23(30)26-19)10-5-11-32-14-20-25-22(31-27-20)17-6-4-7-17/h8-9,12-13,17,24H,3-7,10-11,14H2,1-2H3,(H,26,30)
InChIKeyDPMLGCKBPDDLQZ-UHFFFAOYSA-N
XLogP4.13
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-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

methyl 6-chloro-2-[3-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]propylsulfanylmethyl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 58656406
6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione
CID 23499055
3-(4-azidobutyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 11759662
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65129428
2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
CID 61495568
3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 509275
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 65129910
ethyl 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 60564844
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899235
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
3-(3-chloro-4-methylphenyl)-1-[2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)ethyl]-1-methylurea
CID 53055086
N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 77086255

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (CID 58656405) is 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCSCc3noc(C4CCC4)n3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The InChIKey is DPMLGCKBPDDLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-3-16-12-18(9-8-15(16)2)24-19-13-21(29)28(23(30)26-19)10-5-11-32-14-20-25-22(31-27-20)17-6-4-7-17/h8-9,12-13,17,24H,3-7,10-11,14H2,1-2H3,(H,26,30).
What are the key properties of 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 455.58 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 58656405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).