[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate

C22H23N5O2 — CID 127037154

IUPAC[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cccc(-c3cc(-c4ccccc4)nc(N)n3)c2)CC1
InChIInChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25)
InChIKeyMBMNYBUCPCOZEE-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.14
Rot. Bonds3

About [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate

[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 127037154) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate
PubChem CID127037154
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cccc(-c3cc(-c4ccccc4)nc(N)n3)c2)CC1
InChIInChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25)
InChIKeyMBMNYBUCPCOZEE-UHFFFAOYSA-N
XLogP3.14
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate (CID 127037154) is [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cccc(-c3cc(-c4ccccc4)nc(N)n3)c2)CC1.
What is the InChIKey of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate?
The InChIKey is MBMNYBUCPCOZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-26-10-12-27(13-11-26)22(28)29-18-9-5-8-17(14-18)20-15-19(24-21(23)25-20)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H2,23,24,25).
What are the key properties of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate?
[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 127037154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).