methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate

C28H39Cl2N3O4Si — CID 59302527

IUPACmethyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1
InChIInChI=1S/C28H39Cl2N3O4Si/c1-28(2,3)38(5,6)37-16-15-33(27(35)24-25(29)31-18-32-26(24)30)22-13-11-21(12-14-22)20-9-7-19(8-10-20)17-23(34)36-4/h11-14,18-20H,7-10,15-17H2,1-6H3
InChIKeyOKDQKJMIADQKPF-UHFFFAOYSA-N
MW580.63 g/mol
LogP7.29
Rot. Bonds9

About methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate (PubChem CID 59302527) has the molecular formula C28H39Cl2N3O4Si and a molecular weight of 580.63 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
PubChem CID59302527
Molecular FormulaC28H39Cl2N3O4Si
Molecular Weight580.63 g/mol
Exact Mass579.21
IUPAC Namemethyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1
InChIInChI=1S/C28H39Cl2N3O4Si/c1-28(2,3)38(5,6)37-16-15-33(27(35)24-25(29)31-18-32-26(24)30)22-13-11-21(12-14-22)20-9-7-19(8-10-20)17-23(34)36-4/h11-14,18-20H,7-10,15-17H2,1-6H3
InChIKeyOKDQKJMIADQKPF-UHFFFAOYSA-N
XLogP7.29
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate with MolForge

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Related Compounds

N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,6-dichloro-N-(6-chloro-3-pyridinyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 90433143
methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate
CID 86634684
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
methyl 2-[4-[4-(4-chloro-2-methyl-7-oxopyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetate
CID 58909527
7-[4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]phenyl]quinoline-4-carboxylic acid
CID 58064618
methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride
CID 141145814
ethyl 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloro-1-methylpyrimidin-1-ium-5-carbonyl)amino]-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoate
CID 123243983
methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
CID 58064393
N-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4,6-dichloropyrimidin-5-yl)-1-oxobutan-2-yl]-1-(2-methoxyphenyl)indol-7-yl]cyclopropanecarboxamide
CID 123341085
methyl 2-[4-[4-[5-[(5-cyclopropyl-1,2-oxazole-4-carbonyl)amino]-2-pyridinyl]phenyl]cyclohexyl]acetate
CID 24937147
methyl 2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]acetate
CID 54470392
methyl 2-[4-[4-(4-amino-2-methyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetate
CID 91041190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate (CID 59302527) is methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N(CCO[Si](C)(C)C(C)(C)C)C(=O)c3c(Cl)ncnc3Cl)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
The InChIKey is OKDQKJMIADQKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2N3O4Si/c1-28(2,3)38(5,6)37-16-15-33(27(35)24-25(29)31-18-32-26(24)30)22-13-11-21(12-14-22)20-9-7-19(8-10-20)17-23(34)36-4/h11-14,18-20H,7-10,15-17H2,1-6H3.
What are the key properties of methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate has a molecular weight of 580.63 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 59302527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).