4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine

C25H17ClN2O — CID 177378909

IUPAC4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H17ClN2O/c1-2-16-29-24-11-7-6-10-21(24)23-17-22(18-12-14-20(26)15-13-18)27-25(28-23)19-8-4-3-5-9-19/h1,3-15,17H,16H2
InChIKeyTVKVOCITZUISRV-UHFFFAOYSA-N
MW396.88 g/mol
LogP6.14
Rot. Bonds5

About 4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine

4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine (PubChem CID 177378909) has the molecular formula C25H17ClN2O and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine
PubChem CID177378909
Molecular FormulaC25H17ClN2O
Molecular Weight396.88 g/mol
Exact Mass396.10
IUPAC Name4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine
SMILESC#CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H17ClN2O/c1-2-16-29-24-11-7-6-10-21(24)23-17-22(18-12-14-20(26)15-13-18)27-25(28-23)19-8-4-3-5-9-19/h1,3-15,17H,16H2
InChIKeyTVKVOCITZUISRV-UHFFFAOYSA-N
XLogP6.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine (CID 177378909) is 4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine is C#CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine?
The InChIKey is TVKVOCITZUISRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O/c1-2-16-29-24-11-7-6-10-21(24)23-17-22(18-12-14-20(26)15-13-18)27-25(28-23)19-8-4-3-5-9-19/h1,3-15,17H,16H2.
What are the key properties of 4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine?
4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine has a molecular weight of 396.88 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-phenyl-6-(2-prop-2-ynoxyphenyl)pyrimidine is sourced from PubChem (CID 177378909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).