4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one

C21H21N5O — CID 10237095

IUPAC4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one
SMILESCc1cccc(Nc2nccc(N3CCNC(=O)C3c3ccccc3)n2)c1
InChIInChI=1S/C21H21N5O/c1-15-6-5-9-17(14-15)24-21-23-11-10-18(25-21)26-13-12-22-20(27)19(26)16-7-3-2-4-8-16/h2-11,14,19H,12-13H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyREIVXUIJIFVGBZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.21
Rot. Bonds4

About 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one

4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one (PubChem CID 10237095) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one
PubChem CID10237095
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one
SMILESCc1cccc(Nc2nccc(N3CCNC(=O)C3c3ccccc3)n2)c1
InChIInChI=1S/C21H21N5O/c1-15-6-5-9-17(14-15)24-21-23-11-10-18(25-21)26-13-12-22-20(27)19(26)16-7-3-2-4-8-16/h2-11,14,19H,12-13H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyREIVXUIJIFVGBZ-UHFFFAOYSA-N
XLogP3.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one 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 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one?
The IUPAC name of 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one (CID 10237095) is 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one.
What is the SMILES notation for 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one?
The canonical SMILES for 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one is Cc1cccc(Nc2nccc(N3CCNC(=O)C3c3ccccc3)n2)c1.
What is the InChIKey of 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one?
The InChIKey is REIVXUIJIFVGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-15-6-5-9-17(14-15)24-21-23-11-10-18(25-21)26-13-12-22-20(27)19(26)16-7-3-2-4-8-16/h2-11,14,19H,12-13H2,1H3,(H,22,27)(H,23,24,25).
What are the key properties of 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one?
4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one has a molecular weight of 359.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylanilino)pyrimidin-4-yl]-3-phenylpiperazin-2-one is sourced from PubChem (CID 10237095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).