1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C34H50FN5OS — CID 71181968

IUPAC1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCCCCCCCCCc1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1CCN(CC)CC
InChIInChI=1S/C34H50FN5OS/c1-4-7-8-9-10-11-12-13-15-29-24-36-32(39(29)23-22-38(5-2)6-3)25-40-31-17-14-16-30(31)33(41)37-34(40)42-26-27-18-20-28(35)21-19-27/h18-21,24H,4-17,22-23,25-26H2,1-3H3
InChIKeyLBKVPVWOYJPTPQ-UHFFFAOYSA-N
MW595.87 g/mol
LogP7.43
Rot. Bonds19

About 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 71181968) has the molecular formula C34H50FN5OS and a molecular weight of 595.87 g/mol. Its IUPAC name is 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID71181968
Molecular FormulaC34H50FN5OS
Molecular Weight595.87 g/mol
Exact Mass595.37
IUPAC Name1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCCCCCCCCCc1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1CCN(CC)CC
InChIInChI=1S/C34H50FN5OS/c1-4-7-8-9-10-11-12-13-15-29-24-36-32(39(29)23-22-38(5-2)6-3)25-40-31-17-14-16-30(31)33(41)37-34(40)42-26-27-18-20-28(35)21-19-27/h18-21,24H,4-17,22-23,25-26H2,1-3H3
InChIKeyLBKVPVWOYJPTPQ-UHFFFAOYSA-N
XLogP7.43
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.87
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 71181968) is 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCCCCCCCCCc1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1CCN(CC)CC.
What is the InChIKey of 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is LBKVPVWOYJPTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50FN5OS/c1-4-7-8-9-10-11-12-13-15-29-24-36-32(39(29)23-22-38(5-2)6-3)25-40-31-17-14-16-30(31)33(41)37-34(40)42-26-27-18-20-28(35)21-19-27/h18-21,24H,4-17,22-23,25-26H2,1-3H3.
What are the key properties of 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 595.87 g/mol, XLogP of 7.43, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-decyl-1-[2-(diethylamino)ethyl]imidazol-2-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 71181968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).