4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine

C24H24N4O — CID 143712206

IUPAC4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine
SMILESC=C(Cn1ccc2c(-c3ccnc(Nc4cccc(C)c4)n3)cccc21)OCC
InChIInChI=1S/C24H24N4O/c1-4-29-18(3)16-28-14-12-21-20(9-6-10-23(21)28)22-11-13-25-24(27-22)26-19-8-5-7-17(2)15-19/h5-15H,3-4,16H2,1-2H3,(H,25,26,27)
InChIKeyFIZJOZFPWMPUGQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.70
Rot. Bonds7

About 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine

4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine (PubChem CID 143712206) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine
PubChem CID143712206
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine
SMILESC=C(Cn1ccc2c(-c3ccnc(Nc4cccc(C)c4)n3)cccc21)OCC
InChIInChI=1S/C24H24N4O/c1-4-29-18(3)16-28-14-12-21-20(9-6-10-23(21)28)22-11-13-25-24(27-22)26-19-8-5-7-17(2)15-19/h5-15H,3-4,16H2,1-2H3,(H,25,26,27)
InChIKeyFIZJOZFPWMPUGQ-UHFFFAOYSA-N
XLogP5.70
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine (CID 143712206) is 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine is C=C(Cn1ccc2c(-c3ccnc(Nc4cccc(C)c4)n3)cccc21)OCC.
What is the InChIKey of 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine?
The InChIKey is FIZJOZFPWMPUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O/c1-4-29-18(3)16-28-14-12-21-20(9-6-10-23(21)28)22-11-13-25-24(27-22)26-19-8-5-7-17(2)15-19/h5-15H,3-4,16H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine?
4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine has a molecular weight of 384.48 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 143712206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).