5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine

C21H18N4O2 — CID 23646788

IUPAC5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine
SMILESCN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H18N4O2/c1-25(2)16-7-3-14(4-8-16)5-9-17-20(21(22)24-12-23-17)15-6-10-18-19(11-15)27-13-26-18/h3-4,6-8,10-12H,13H2,1-2H3,(H2,22,23,24)
InChIKeyYNSXIRPJVJKRSO-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.92
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine (PubChem CID 23646788) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine
PubChem CID23646788
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine
SMILESCN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H18N4O2/c1-25(2)16-7-3-14(4-8-16)5-9-17-20(21(22)24-12-23-17)15-6-10-18-19(11-15)27-13-26-18/h3-4,6-8,10-12H,13H2,1-2H3,(H2,22,23,24)
InChIKeyYNSXIRPJVJKRSO-UHFFFAOYSA-N
XLogP2.92
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine (CID 23646788) is 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine is CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine?
The InChIKey is YNSXIRPJVJKRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-25(2)16-7-3-14(4-8-16)5-9-17-20(21(22)24-12-23-17)15-6-10-18-19(11-15)27-13-26-18/h3-4,6-8,10-12H,13H2,1-2H3,(H2,22,23,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine has a molecular weight of 358.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-6-[2-[4-(dimethylamino)phenyl]ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 23646788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).