4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine

C24H20N2O3 — CID 155521322

IUPAC4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OC)c3)nc(C)n2)cc1
InChIInChI=1S/C24H20N2O3/c1-5-13-28-20-10-7-18(8-11-20)21-16-22(26-17(3)25-21)19-9-12-23(29-14-6-2)24(15-19)27-4/h1-2,7-12,15-16H,13-14H2,3-4H3
InChIKeySWWHZRPMWKWDDB-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.15
Rot. Bonds7

About 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine

4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine (PubChem CID 155521322) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
PubChem CID155521322
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OC)c3)nc(C)n2)cc1
InChIInChI=1S/C24H20N2O3/c1-5-13-28-20-10-7-18(8-11-20)21-16-22(26-17(3)25-21)19-9-12-23(29-14-6-2)24(15-19)27-4/h1-2,7-12,15-16H,13-14H2,3-4H3
InChIKeySWWHZRPMWKWDDB-UHFFFAOYSA-N
XLogP4.15
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine?
The IUPAC name of 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine (CID 155521322) is 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine.
What is the SMILES notation for 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine?
The canonical SMILES for 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine is C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OC)c3)nc(C)n2)cc1.
What is the InChIKey of 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine?
The InChIKey is SWWHZRPMWKWDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-5-13-28-20-10-7-18(8-11-20)21-16-22(26-17(3)25-21)19-9-12-23(29-14-6-2)24(15-19)27-4/h1-2,7-12,15-16H,13-14H2,3-4H3.
What are the key properties of 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine?
4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine has a molecular weight of 384.44 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-prop-2-ynoxyphenyl)-2-methyl-6-(4-prop-2-ynoxyphenyl)pyrimidine is sourced from PubChem (CID 155521322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).