[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H23N7O — CID 109304475

IUPAC[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(CNc2nccc(C(=O)N3CCN(c4ncccn4)CC3)n2)cc1
InChIInChI=1S/C21H23N7O/c1-16-3-5-17(6-4-16)15-25-20-22-10-7-18(26-20)19(29)27-11-13-28(14-12-27)21-23-8-2-9-24-21/h2-10H,11-15H2,1H3,(H,22,25,26)
InChIKeyLFFVWJITZAXMCR-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.15
Rot. Bonds5

About [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 109304475) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID109304475
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(CNc2nccc(C(=O)N3CCN(c4ncccn4)CC3)n2)cc1
InChIInChI=1S/C21H23N7O/c1-16-3-5-17(6-4-16)15-25-20-22-10-7-18(26-20)19(29)27-11-13-28(14-12-27)21-23-8-2-9-24-21/h2-10H,11-15H2,1H3,(H,22,25,26)
InChIKeyLFFVWJITZAXMCR-UHFFFAOYSA-N
XLogP2.15
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109304473
[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109188753
[2-(3-methylbutylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310655
[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109305270
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310669
[2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109301449
furan-2-yl-[4-[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112890442
ethyl 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109306352
(4-ethylpiperazin-1-yl)-[2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109302527
(4-ethylpiperazin-1-yl)-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109302541
(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109307181
[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 59768517

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 109304475) is [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(CNc2nccc(C(=O)N3CCN(c4ncccn4)CC3)n2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is LFFVWJITZAXMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-16-3-5-17(6-4-16)15-25-20-22-10-7-18(26-20)19(29)27-11-13-28(14-12-27)21-23-8-2-9-24-21/h2-10H,11-15H2,1H3,(H,22,25,26).
What are the key properties of [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 109304475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).