6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine

C20H18N4 — CID 23646786

IUPAC6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine
SMILESCN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2)cc1
InChIInChI=1S/C20H18N4/c1-24(2)17-11-8-15(9-12-17)10-13-18-19(20(21)23-14-22-18)16-6-4-3-5-7-16/h3-9,11-12,14H,1-2H3,(H2,21,22,23)
InChIKeyVXXLDNDRHRHGOU-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.19
Rot. Bonds2

About 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine

6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine (PubChem CID 23646786) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine
PubChem CID23646786
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine
SMILESCN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2)cc1
InChIInChI=1S/C20H18N4/c1-24(2)17-11-8-15(9-12-17)10-13-18-19(20(21)23-14-22-18)16-6-4-3-5-7-16/h3-9,11-12,14H,1-2H3,(H2,21,22,23)
InChIKeyVXXLDNDRHRHGOU-UHFFFAOYSA-N
XLogP3.19
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine?
The IUPAC name of 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine (CID 23646786) is 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine?
The canonical SMILES for 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine is CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2)cc1.
What is the InChIKey of 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine?
The InChIKey is VXXLDNDRHRHGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4/c1-24(2)17-11-8-15(9-12-17)10-13-18-19(20(21)23-14-22-18)16-6-4-3-5-7-16/h3-9,11-12,14H,1-2H3,(H2,21,22,23).
What are the key properties of 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine?
6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine has a molecular weight of 314.39 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(dimethylamino)phenyl]ethynyl]-5-phenylpyrimidin-4-amine is sourced from PubChem (CID 23646786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).