2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine

C22H14Cl2N2O2 — CID 53391604

IUPAC2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine
SMILESCOc1cccc(C#Cc2nc(Cl)nc(C#Cc3cccc(OC)c3)c2Cl)c1
InChIInChI=1S/C22H14Cl2N2O2/c1-27-17-7-3-5-15(13-17)9-11-19-21(23)20(26-22(24)25-19)12-10-16-6-4-8-18(14-16)28-2/h3-8,13-14H,1-2H3
InChIKeyNSOMJMCOLDTFGJ-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.60
Rot. Bonds2

About 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine

2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine (PubChem CID 53391604) has the molecular formula C22H14Cl2N2O2 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine
PubChem CID53391604
Molecular FormulaC22H14Cl2N2O2
Molecular Weight409.27 g/mol
Exact Mass408.04
IUPAC Name2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine
SMILESCOc1cccc(C#Cc2nc(Cl)nc(C#Cc3cccc(OC)c3)c2Cl)c1
InChIInChI=1S/C22H14Cl2N2O2/c1-27-17-7-3-5-15(13-17)9-11-19-21(23)20(26-22(24)25-19)12-10-16-6-4-8-18(14-16)28-2/h3-8,13-14H,1-2H3
InChIKeyNSOMJMCOLDTFGJ-UHFFFAOYSA-N
XLogP4.60
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
3-chloro-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 67047870
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920267
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634
4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine
CID 51050147
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
azane;1,3-dimethoxybenzene
CID 70210283
5-tert-butyl-2-chloro-3-[2-(3-methoxyphenyl)ethynyl]thiophene
CID 166024020
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine?
The IUPAC name of 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine (CID 53391604) is 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine.
What is the SMILES notation for 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine?
The canonical SMILES for 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine is COc1cccc(C#Cc2nc(Cl)nc(C#Cc3cccc(OC)c3)c2Cl)c1.
What is the InChIKey of 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine?
The InChIKey is NSOMJMCOLDTFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O2/c1-27-17-7-3-5-15(13-17)9-11-19-21(23)20(26-22(24)25-19)12-10-16-6-4-8-18(14-16)28-2/h3-8,13-14H,1-2H3.
What are the key properties of 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine?
2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine has a molecular weight of 409.27 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine is sourced from PubChem (CID 53391604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).