4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine

C20H27N5 — CID 112907944

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine
SMILESC=CCNc1nc(C)cc(N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C20H27N5/c1-5-9-21-20-22-16(3)14-19(23-20)25-12-10-24(11-13-25)18-8-6-7-15(2)17(18)4/h5-8,14H,1,9-13H2,2-4H3,(H,21,22,23)
InChIKeyPACGQZLAPVRBNG-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.33
Rot. Bonds5

About 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine (PubChem CID 112907944) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine
PubChem CID112907944
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine
SMILESC=CCNc1nc(C)cc(N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C20H27N5/c1-5-9-21-20-22-16(3)14-19(23-20)25-12-10-24(11-13-25)18-8-6-7-15(2)17(18)4/h5-8,14H,1,9-13H2,2-4H3,(H,21,22,23)
InChIKeyPACGQZLAPVRBNG-UHFFFAOYSA-N
XLogP3.33
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine (CID 112907944) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine is C=CCNc1nc(C)cc(N2CCN(c3cccc(C)c3C)CC2)n1.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine?
The InChIKey is PACGQZLAPVRBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-5-9-21-20-22-16(3)14-19(23-20)25-12-10-24(11-13-25)18-8-6-7-15(2)17(18)4/h5-8,14H,1,9-13H2,2-4H3,(H,21,22,23).
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine?
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine has a molecular weight of 337.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-prop-2-enylpyrimidin-2-amine is sourced from PubChem (CID 112907944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).