4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine

C26H24Cl2N4O3S — CID 57299078

IUPAC4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine
SMILESCCSc1nccc(-c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)n1
InChIInChI=1S/C26H24Cl2N4O3S/c1-2-36-25-30-10-9-24(31-25)18-3-6-20(7-4-18)33-14-21-15-34-26(35-21,16-32-12-11-29-17-32)22-8-5-19(27)13-23(22)28/h3-13,17,21H,2,14-16H2,1H3/t21-,26-/m1/s1
InChIKeyNJNGAMAEHUNROC-QFQXNSOFSA-N
MW543.48 g/mol
LogP6.11
Rot. Bonds9

About 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine (PubChem CID 57299078) has the molecular formula C26H24Cl2N4O3S and a molecular weight of 543.48 g/mol. Its IUPAC name is 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine
PubChem CID57299078
Molecular FormulaC26H24Cl2N4O3S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC Name4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine
SMILESCCSc1nccc(-c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)n1
InChIInChI=1S/C26H24Cl2N4O3S/c1-2-36-25-30-10-9-24(31-25)18-3-6-20(7-4-18)33-14-21-15-34-26(35-21,16-32-12-11-29-17-32)22-8-5-19(27)13-23(22)28/h3-13,17,21H,2,14-16H2,1H3/t21-,26-/m1/s1
InChIKeyNJNGAMAEHUNROC-QFQXNSOFSA-N
XLogP6.11
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine
CID 12833798
1-butyl-4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
CID 54483068
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
CID 70575721
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 12833827
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine
CID 70525383
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrazole
CID 54282452
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea
CID 12854690
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 54516402
1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54079230
1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine
CID 90333676

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine?
The IUPAC name of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine (CID 57299078) is 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine.
What is the SMILES notation for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine?
The canonical SMILES for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine is CCSc1nccc(-c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)n1.
What is the InChIKey of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine?
The InChIKey is NJNGAMAEHUNROC-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3S/c1-2-36-25-30-10-9-24(31-25)18-3-6-20(7-4-18)33-14-21-15-34-26(35-21,16-32-12-11-29-17-32)22-8-5-19(27)13-23(22)28/h3-13,17,21H,2,14-16H2,1H3/t21-,26-/m1/s1.
What are the key properties of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine?
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine has a molecular weight of 543.48 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-ethylsulfanylpyrimidine is sourced from PubChem (CID 57299078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).