2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine

C28H29FN4O3S — CID 20553039

IUPAC2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine
SMILESCCCCSc1nccc(-c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(F)cc4)O3)cc2)n1
InChIInChI=1S/C28H29FN4O3S/c1-2-3-16-37-27-31-13-12-26(32-27)21-4-10-24(11-5-21)34-17-25-18-35-28(36-25,19-33-15-14-30-20-33)22-6-8-23(29)9-7-22/h4-15,20,25H,2-3,16-19H2,1H3
InChIKeyMORLVFTXFJGHFJ-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.72
Rot. Bonds11

About 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine

2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine (PubChem CID 20553039) has the molecular formula C28H29FN4O3S and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine
PubChem CID20553039
Molecular FormulaC28H29FN4O3S
Molecular Weight520.63 g/mol
Exact Mass520.19
IUPAC Name2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine
SMILESCCCCSc1nccc(-c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(F)cc4)O3)cc2)n1
InChIInChI=1S/C28H29FN4O3S/c1-2-3-16-37-27-31-13-12-26(32-27)21-4-10-24(11-5-21)34-17-25-18-35-28(36-25,19-33-15-14-30-20-33)22-6-8-23(29)9-7-22/h4-15,20,25H,2-3,16-19H2,1H3
InChIKeyMORLVFTXFJGHFJ-UHFFFAOYSA-N
XLogP5.72
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine 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

1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
CID 15504515
5-(4-Ethoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium bromide
CID 16238921
US10308636, Example 25
CID 118030427
Morpholine, 4-(2-((4,5-bis(4-methoxyphenyl)-1-(2-pyridinyl)-1H-imidazol-2-yl)thio)ethyl)-
CID 3045450
5-(4-Ethoxyphenyl)-7-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium
CID 1547687
1-benzyl-2-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
CID 4054746
4-[5-(4-Fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-(1-phenylethoxy)pyridine
CID 68560047
6-[4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazole
CID 10766575
2-((4-fluorobenzyl)thio)-5-(4-methoxyphenyl)-1-methyl-1H-imidazole
CID 18569181
3-[(4-Fluorophenyl)methyl]-2-{[(4-methoxyphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridine
CID 20886920
3-[(2-Fluorophenyl)methyl]-2-{[(4-methoxyphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridine
CID 20890751
3-[(3-Fluorophenyl)methyl]-2-{[(4-methoxyphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridine
CID 20890768

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine?
The IUPAC name of 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine (CID 20553039) is 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine.
What is the SMILES notation for 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine?
The canonical SMILES for 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine is CCCCSc1nccc(-c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(F)cc4)O3)cc2)n1.
What is the InChIKey of 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine?
The InChIKey is MORLVFTXFJGHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3S/c1-2-3-16-37-27-31-13-12-26(32-27)21-4-10-24(11-5-21)34-17-25-18-35-28(36-25,19-33-15-14-30-20-33)22-6-8-23(29)9-7-22/h4-15,20,25H,2-3,16-19H2,1H3.
What are the key properties of 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine?
2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine has a molecular weight of 520.63 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-[4-[[2-(4-fluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrimidine is sourced from PubChem (CID 20553039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).