2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine

C93H84Cl6N12O6 — CID 173394628

IUPAC2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
SMILESCCCCCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCCCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.COc1ccc(C#Cc2ncc(Cl)cn2)cc1
InChIInChI=1S/C18H19ClN2O.C17H17ClN2O.C16H15ClN2O.C15H13ClN2O.C14H11ClN2O.C13H9ClN2O/c1-2-3-4-5-12-22-17-9-6-15(7-10-17)8-11-18-20-13-16(19)14-21-18;1-2-3-4-11-21-16-8-5-14(6-9-16)7-10-17-19-12-15(18)13-20-17;1-2-3-10-20-15-7-4-13(5-8-15)6-9-16-18-11-14(17)12-19-16;1-2-9-19-14-6-3-12(4-7-14)5-8-15-17-10-13(16)11-18-15;1-2-18-13-6-3-11(4-7-13)5-8-14-16-9-12(15)10-17-14;1-17-12-5-2-10(3-6-12)4-7-13-15-8-11(14)9-16-13/h6-7,9-10,13-14H,2-5,12H2,1H3;5-6,8-9,12-13H,2-4,11H2,1H3;4-5,7-8,11-12H,2-3,10H2,1H3;3-4,6-7,10-11H,2,9H2,1H3;3-4,6-7,9-10H,2H2,1H3;2-3,5-6,8-9H,1H3
InChIKeyYQKQWNBUGSWXCN-UHFFFAOYSA-N
MW1678.49 g/mol
LogP21.08
Rot. Bonds21

About 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine

2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine (PubChem CID 173394628) has the molecular formula C93H84Cl6N12O6 and a molecular weight of 1678.49 g/mol. Its IUPAC name is 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
PubChem CID173394628
Molecular FormulaC93H84Cl6N12O6
Molecular Weight1678.49 g/mol
Exact Mass1674.48
IUPAC Name2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
SMILESCCCCCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCCCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.COc1ccc(C#Cc2ncc(Cl)cn2)cc1
InChIInChI=1S/C18H19ClN2O.C17H17ClN2O.C16H15ClN2O.C15H13ClN2O.C14H11ClN2O.C13H9ClN2O/c1-2-3-4-5-12-22-17-9-6-15(7-10-17)8-11-18-20-13-16(19)14-21-18;1-2-3-4-11-21-16-8-5-14(6-9-16)7-10-17-19-12-15(18)13-20-17;1-2-3-10-20-15-7-4-13(5-8-15)6-9-16-18-11-14(17)12-19-16;1-2-9-19-14-6-3-12(4-7-14)5-8-15-17-10-13(16)11-18-15;1-2-18-13-6-3-11(4-7-13)5-8-14-16-9-12(15)10-17-14;1-17-12-5-2-10(3-6-12)4-7-13-15-8-11(14)9-16-13/h6-7,9-10,13-14H,2-5,12H2,1H3;5-6,8-9,12-13H,2-4,11H2,1H3;4-5,7-8,11-12H,2-3,10H2,1H3;3-4,6-7,10-11H,2,9H2,1H3;3-4,6-7,9-10H,2H2,1H3;2-3,5-6,8-9H,1H3
InChIKeyYQKQWNBUGSWXCN-UHFFFAOYSA-N
XLogP21.08
TPSA210.06 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.49
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine with MolForge

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Related Compounds

5-heptyl-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984996
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine
CID 173372504
2-[2-(4-pentoxyphenyl)ethynyl]-5-pentylpyrimidine
CID 19985127
2-[2-(4-pentoxyphenyl)ethynyl]-5-propylpyrimidine
CID 19983882
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
1-methoxy-4-tetradecoxybenzene
CID 91712423
2-[2-(4-hex-1-ynylphenyl)ethynyl]-5-octoxypyrimidine
CID 19050502
2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
CID 19765873
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-butoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-ethoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-methoxy-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene;1-[2-(4-methylcyclohexyl)ethyl]-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 173394271

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine?
The IUPAC name of 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine (CID 173394628) is 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine.
What is the SMILES notation for 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine?
The canonical SMILES for 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine is CCCCCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCCCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.CCOc1ccc(C#Cc2ncc(Cl)cn2)cc1.COc1ccc(C#Cc2ncc(Cl)cn2)cc1.
What is the InChIKey of 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine?
The InChIKey is YQKQWNBUGSWXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O.C17H17ClN2O.C16H15ClN2O.C15H13ClN2O.C14H11ClN2O.C13H9ClN2O/c1-2-3-4-5-12-22-17-9-6-15(7-10-17)8-11-18-20-13-16(19)14-21-18;1-2-3-4-11-21-16-8-5-14(6-9-16)7-10-17-19-12-15(18)13-20-17;1-2-3-10-20-15-7-4-13(5-8-15)6-9-16-18-11-14(17)12-19-16;1-2-9-19-14-6-3-12(4-7-14)5-8-15-17-10-13(16)11-18-15;1-2-18-13-6-3-11(4-7-13)5-8-14-16-9-12(15)10-17-14;1-17-12-5-2-10(3-6-12)4-7-13-15-8-11(14)9-16-13/h6-7,9-10,13-14H,2-5,12H2,1H3;5-6,8-9,12-13H,2-4,11H2,1H3;4-5,7-8,11-12H,2-3,10H2,1H3;3-4,6-7,10-11H,2,9H2,1H3;3-4,6-7,9-10H,2H2,1H3;2-3,5-6,8-9H,1H3.
What are the key properties of 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine?
2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine has a molecular weight of 1678.49 g/mol, XLogP of 21.08, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butoxyphenyl)ethynyl]-5-chloropyrimidine;5-chloro-2-[2-(4-ethoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-hexoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-methoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-pentoxyphenyl)ethynyl]pyrimidine;5-chloro-2-[2-(4-propoxyphenyl)ethynyl]pyrimidine is sourced from PubChem (CID 173394628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).