methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C24H29ClFN3O2 — CID 171853089

IUPACmethyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2ccc(C(C)(C)C)cc2)c1F
InChIInChI=1S/C24H29ClFN3O2/c1-24(2,3)16-11-9-15(10-12-16)20-18(26)21(29-23(25)28-20)27-19-14-7-5-13(6-8-14)17(19)22(30)31-4/h9-14,17,19H,5-8H2,1-4H3,(H,27,28,29)
InChIKeyWFMNQMKFQOINOB-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.62
Rot. Bonds4

About methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 171853089) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID171853089
Molecular FormulaC24H29ClFN3O2
Molecular Weight445.97 g/mol
Exact Mass445.19
IUPAC Namemethyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2ccc(C(C)(C)C)cc2)c1F
InChIInChI=1S/C24H29ClFN3O2/c1-24(2,3)16-11-9-15(10-12-16)20-18(26)21(29-23(25)28-20)27-19-14-7-5-13(6-8-14)17(19)22(30)31-4/h9-14,17,19H,5-8H2,1-4H3,(H,27,28,29)
InChIKeyWFMNQMKFQOINOB-UHFFFAOYSA-N
XLogP5.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,11R,14R,15S,18S,23S)-7-amino-2,10,10,14,15,21,21-heptamethyl-5-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
CID 76335820
Methyl 2-(4-((2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)methyl)-3-fluorophenyl)acetate
CID 42613074
Methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate
CID 118724819
methyl (2R,3R)-3-[[5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 67988252
Methyl 3-[[5-fluoro-2-[5-fluoro-2-(tritylamino)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 123348132
methyl 3-[[6-[4-(2-chlorobuta-1,3-dienyl)-5-methyl-1H-pyrrol-3-yl]-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 123867277
Methyl 7-[(6-but-2-en-2-yl-3,5-difluoro-2-pyridinyl)amino]bicyclo[3.2.2]nonane-6-carboxylate
CID 123902389
ethyl (2S,3S)-3-[(6-chloro-3-fluoro-5-methyl-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 130398338
3-[(2-Chloro-6,7-difluoroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263777
3-[[2-Chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263801
3-[[2-Chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263811
3-[[2-(5,7-difluoro-6-methyl-5,6-dihydro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272533

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 171853089) is methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2ccc(C(C)(C)C)cc2)c1F.
What is the InChIKey of methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is WFMNQMKFQOINOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O2/c1-24(2,3)16-11-9-15(10-12-16)20-18(26)21(29-23(25)28-20)27-19-14-7-5-13(6-8-14)17(19)22(30)31-4/h9-14,17,19H,5-8H2,1-4H3,(H,27,28,29).
What are the key properties of methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 445.97 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(4-tert-butylphenyl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 171853089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).