ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate

C27H30BrN3O3 — CID 68718698

IUPACethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(-c3cc(C)ccc3OCc3ccc(Br)cc3C)n2)CC1
InChIInChI=1S/C27H30BrN3O3/c1-4-33-26(32)20-10-13-31(14-11-20)27-29-12-9-24(30-27)23-15-18(2)5-8-25(23)34-17-21-6-7-22(28)16-19(21)3/h5-9,12,15-16,20H,4,10-11,13-14,17H2,1-3H3
InChIKeyBBRSHGCJRJRARD-UHFFFAOYSA-N
MW524.46 g/mol
LogP5.88
Rot. Bonds7

About ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 68718698) has the molecular formula C27H30BrN3O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID68718698
Molecular FormulaC27H30BrN3O3
Molecular Weight524.46 g/mol
Exact Mass523.15
IUPAC Nameethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(-c3cc(C)ccc3OCc3ccc(Br)cc3C)n2)CC1
InChIInChI=1S/C27H30BrN3O3/c1-4-33-26(32)20-10-13-31(14-11-20)27-29-12-9-24(30-27)23-15-18(2)5-8-25(23)34-17-21-6-7-22(28)16-19(21)3/h5-9,12,15-16,20H,4,10-11,13-14,17H2,1-3H3
InChIKeyBBRSHGCJRJRARD-UHFFFAOYSA-N
XLogP5.88
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 68559919
ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 66502990
ethyl 1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 66503068
ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 4184370
ethyl 1-[4-(dimethylamino)pyrimidin-2-yl]piperidine-4-carboxylate
CID 133365954
ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 66502845
ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118960899
cis-methyl (1R,3S)-3-[[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]cyclopentane-1-carboxylate
CID 160646243
1-[6-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68873607
ethyl 1-[4-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 143937001
1-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]piperidin-4-amine
CID 103278628
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999114

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate (CID 68718698) is ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nccc(-c3cc(C)ccc3OCc3ccc(Br)cc3C)n2)CC1.
What is the InChIKey of ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is BBRSHGCJRJRARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O3/c1-4-33-26(32)20-10-13-31(14-11-20)27-29-12-9-24(30-27)23-15-18(2)5-8-25(23)34-17-21-6-7-22(28)16-19(21)3/h5-9,12,15-16,20H,4,10-11,13-14,17H2,1-3H3.
What are the key properties of ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 524.46 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 68718698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).