2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

C33H37Cl2N7O4S — CID 68579442

IUPAC2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCCOc1nc(SC)ncc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C33H37Cl2N7O4S/c1-3-46-31-26(20-36-32(38-31)47-2)30-37-28(22-4-8-24(34)9-5-22)29(23-6-10-25(35)11-7-23)42(30)33(44)41-14-12-39(13-15-41)21-27(43)40-16-18-45-19-17-40/h4-11,20,28-29H,3,12-19,21H2,1-2H3
InChIKeyNRZDSQQKLXURGB-UHFFFAOYSA-N
MW698.68 g/mol
LogP5.05
Rot. Bonds8

About 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 68579442) has the molecular formula C33H37Cl2N7O4S and a molecular weight of 698.68 g/mol. Its IUPAC name is 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID68579442
Molecular FormulaC33H37Cl2N7O4S
Molecular Weight698.68 g/mol
Exact Mass697.20
IUPAC Name2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCCOc1nc(SC)ncc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C33H37Cl2N7O4S/c1-3-46-31-26(20-36-32(38-31)47-2)30-37-28(22-4-8-24(34)9-5-22)29(23-6-10-25(35)11-7-23)42(30)33(44)41-14-12-39(13-15-41)21-27(43)40-16-18-45-19-17-40/h4-11,20,28-29H,3,12-19,21H2,1-2H3
InChIKeyNRZDSQQKLXURGB-UHFFFAOYSA-N
XLogP5.05
TPSA103.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.68
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-piperazin-1-ylethanone
CID 147862216
3-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-N,N-dimethylbenzamide;hydrochloride
CID 68872406
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-morpholin-4-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68871149
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-fluoro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 68871136
2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 24775243
2-[4-[(5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methoxy-5-piperidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 70985722
2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-methyl-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 68869795
[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylpyrimidin-5-yl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 68579472
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carbonyl]-4,5-dihydroimidazol-2-yl]-4-ethoxy-2-ethynyl-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 87607972
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxyphenyl)-4,5-dihydroimidazol-1-yl]-morpholin-4-ylmethanone
CID 10218494
2-[4-[(4S,5R)-4,5-bis(4-bromophenyl)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 11672330
2-[4-[(4R,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-ethynylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 87753839

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 68579442) is 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is CCOc1nc(SC)ncc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.
What is the InChIKey of 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is NRZDSQQKLXURGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N7O4S/c1-3-46-31-26(20-36-32(38-31)47-2)30-37-28(22-4-8-24(34)9-5-22)29(23-6-10-25(35)11-7-23)42(30)33(44)41-14-12-39(13-15-41)21-27(43)40-16-18-45-19-17-40/h4-11,20,28-29H,3,12-19,21H2,1-2H3.
What are the key properties of 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 698.68 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,5-bis(4-chlorophenyl)-2-(4-ethoxy-2-methylsulfanylpyrimidin-5-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 68579442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).