methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate

C19H21ClN2O2 — CID 86634684

IUPACmethyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3cnc(Cl)nc3)cc2)CC1
InChIInChI=1S/C19H21ClN2O2/c1-24-18(23)10-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-11-21-19(20)22-12-17/h6-9,11-14H,2-5,10H2,1H3
InChIKeyICJGBAQHODWSQC-UHFFFAOYSA-N
MW344.84 g/mol
LogP4.63
Rot. Bonds4

About methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate

methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate (PubChem CID 86634684) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate
PubChem CID86634684
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Namemethyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3cnc(Cl)nc3)cc2)CC1
InChIInChI=1S/C19H21ClN2O2/c1-24-18(23)10-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-11-21-19(20)22-12-17/h6-9,11-14H,2-5,10H2,1H3
InChIKeyICJGBAQHODWSQC-UHFFFAOYSA-N
XLogP4.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 8-methyl-3-(4-(pyrimidin-5-yl)phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate
CID 10131913
(1R,2R,3R)-N-hydroxy-2-phenyl-3-(4-pyrimidin-5-ylphenyl)cyclopropane-1-carboxamide
CID 60148736
Ethyl 3-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
CID 118307517
Ethyl 3-[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
CID 118307619
6-({(Z)-[Phenyl(pyrimidin-5-yl)methylidene]amino}oxy)hexanoic acid
CID 10686657
3-[4-[2-(2-Methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid
CID 54757620
3-[4-[2-(2-Chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]propanoic acid
CID 54757621
8-(4,5-Diphenylpyrimidin-2-yl)oxyoctanoic acid
CID 10340354
8-[(4,5-Diphenylpyrimidin-2-yl)amino]octanoic acid
CID 17757367
3-(4-Pyrimidin-5-ylphenyl)hex-4-ynoic acid
CID 170551872
9-(4,5-Diphenylpyrimidin-2-yl)oxynonanoic acid
CID 10069787
6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoic acid
CID 10591276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate (CID 86634684) is methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3cnc(Cl)nc3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate?
The InChIKey is ICJGBAQHODWSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-24-18(23)10-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-11-21-19(20)22-12-17/h6-9,11-14H,2-5,10H2,1H3.
What are the key properties of methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate has a molecular weight of 344.84 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 86634684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).