[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone

C33H39Cl2N5O2 — CID 68730505

IUPAC[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone
SMILESCCOc1nc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCCCC1
InChIInChI=1S/C33H39Cl2N5O2/c1-7-42-28-26(21-36-29(37-28)31(2,3)4)27-38-32(5,22-11-15-24(34)16-12-22)33(6,23-13-17-25(35)18-14-23)40(27)30(41)39-19-9-8-10-20-39/h11-18,21H,7-10,19-20H2,1-6H3
InChIKeyYKSTXZHAPUOHLR-UHFFFAOYSA-N
MW608.61 g/mol
LogP7.98
Rot. Bonds5

About [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone

[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone (PubChem CID 68730505) has the molecular formula C33H39Cl2N5O2 and a molecular weight of 608.61 g/mol. Its IUPAC name is [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone
PubChem CID68730505
Molecular FormulaC33H39Cl2N5O2
Molecular Weight608.61 g/mol
Exact Mass607.25
IUPAC Name[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone
SMILESCCOc1nc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCCCC1
InChIInChI=1S/C33H39Cl2N5O2/c1-7-42-28-26(21-36-29(37-28)31(2,3)4)27-38-32(5,22-11-15-24(34)16-12-22)33(6,23-13-17-25(35)18-14-23)40(27)30(41)39-19-9-8-10-20-39/h11-18,21H,7-10,19-20H2,1-6H3
InChIKeyYKSTXZHAPUOHLR-UHFFFAOYSA-N
XLogP7.98
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-3-carboxamide
CID 25262895
[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 25262281
N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide
CID 25260549
[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
CID 25262731
[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 67205754
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25260555
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2,4-diethoxypyrimidin-5-yl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 25260710
[(4S,5S)-4,5-bis(4-chlorophenyl)-2-[2-(dimethylamino)-4-ethoxypyrimidin-5-yl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
CID 91316739
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 139445339
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 25262287
4-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one
CID 68729546
1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide
CID 68938428

Frequently Asked Questions

What is the IUPAC name of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone (CID 68730505) is [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone is CCOc1nc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCCCC1.
What is the InChIKey of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone?
The InChIKey is YKSTXZHAPUOHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O2/c1-7-42-28-26(21-36-29(37-28)31(2,3)4)27-38-32(5,22-11-15-24(34)16-12-22)33(6,23-13-17-25(35)18-14-23)40(27)30(41)39-19-9-8-10-20-39/h11-18,21H,7-10,19-20H2,1-6H3.
What are the key properties of [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone?
[2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone has a molecular weight of 608.61 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 68730505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).