methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate

C29H41Cl2N3O4Si — CID 59302502

IUPACmethyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(C(=O)c3c(Cl)ncnc3Cl)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc2)CC1
InChIInChI=1S/C29H41Cl2N3O4Si/c1-19(17-38-39(6,7)29(2,3)4)34(28(36)25-26(30)32-18-33-27(25)31)23-14-12-22(13-15-23)21-10-8-20(9-11-21)16-24(35)37-5/h12-15,18-21H,8-11,16-17H2,1-7H3/t19-,20?,21?/m0/s1
InChIKeyPIQPOANIZWUJAC-MWXLCCTBSA-N
MW594.66 g/mol
LogP7.68
Rot. Bonds9

About methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate (PubChem CID 59302502) has the molecular formula C29H41Cl2N3O4Si and a molecular weight of 594.66 g/mol. Its IUPAC name is methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
PubChem CID59302502
Molecular FormulaC29H41Cl2N3O4Si
Molecular Weight594.66 g/mol
Exact Mass593.22
IUPAC Namemethyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(N(C(=O)c3c(Cl)ncnc3Cl)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc2)CC1
InChIInChI=1S/C29H41Cl2N3O4Si/c1-19(17-38-39(6,7)29(2,3)4)34(28(36)25-26(30)32-18-33-27(25)31)23-14-12-22(13-15-23)21-10-8-20(9-11-21)16-24(35)37-5/h12-15,18-21H,8-11,16-17H2,1-7H3/t19-,20?,21?/m0/s1
InChIKeyPIQPOANIZWUJAC-MWXLCCTBSA-N
XLogP7.68
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate (CID 59302502) is methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(N(C(=O)c3c(Cl)ncnc3Cl)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
The InChIKey is PIQPOANIZWUJAC-MWXLCCTBSA-N. The full InChI is InChI=1S/C29H41Cl2N3O4Si/c1-19(17-38-39(6,7)29(2,3)4)34(28(36)25-26(30)32-18-33-27(25)31)23-14-12-22(13-15-23)21-10-8-20(9-11-21)16-24(35)37-5/h12-15,18-21H,8-11,16-17H2,1-7H3/t19-,20?,21?/m0/s1.
What are the key properties of methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate has a molecular weight of 594.66 g/mol, XLogP of 7.68, 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-[[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 59302502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).