ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate

C25H27ClN2O2 — CID 15564026

IUPACethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
SMILESCCCCCCc1ccc(-c2ccc(-c3ncc(C(=O)OCC)c(Cl)n3)cc2)cc1
InChIInChI=1S/C25H27ClN2O2/c1-3-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)24-27-17-22(23(26)28-24)25(29)30-4-2/h9-17H,3-8H2,1-2H3
InChIKeyCDEZFTRCMPMMTP-UHFFFAOYSA-N
MW422.96 g/mol
LogP6.76
Rot. Bonds9

About ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate

ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 15564026) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
PubChem CID15564026
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Nameethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
SMILESCCCCCCc1ccc(-c2ccc(-c3ncc(C(=O)OCC)c(Cl)n3)cc2)cc1
InChIInChI=1S/C25H27ClN2O2/c1-3-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)24-27-17-22(23(26)28-24)25(29)30-4-2/h9-17H,3-8H2,1-2H3
InChIKeyCDEZFTRCMPMMTP-UHFFFAOYSA-N
XLogP6.76
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
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CID 25259037
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CID 102972636
ethyl 4-octylbenzoate
CID 19591720
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425
2-(4-hexylphenyl)-4-methylpyrimidin-5-ol
CID 57239148
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
CID 57270745
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
CID 11036889
ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
CID 114213781

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate (CID 15564026) is ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate is CCCCCCc1ccc(-c2ccc(-c3ncc(C(=O)OCC)c(Cl)n3)cc2)cc1.
What is the InChIKey of ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is CDEZFTRCMPMMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-3-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)24-27-17-22(23(26)28-24)25(29)30-4-2/h9-17H,3-8H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate?
ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 422.96 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 15564026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).