[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H23N7O — CID 109310669

IUPAC[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)c(Nc2nccc(C(=O)N3CCN(c4ncccn4)CC3)n2)c1
InChIInChI=1S/C21H23N7O/c1-15-4-5-16(2)18(14-15)26-20-22-9-6-17(25-20)19(29)27-10-12-28(13-11-27)21-23-7-3-8-24-21/h3-9,14H,10-13H2,1-2H3,(H,22,25,26)
InChIKeyBBHPLFIMSMYJAW-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.59
Rot. Bonds4

About [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 109310669) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID109310669
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C)c(Nc2nccc(C(=O)N3CCN(c4ncccn4)CC3)n2)c1
InChIInChI=1S/C21H23N7O/c1-15-4-5-16(2)18(14-15)26-20-22-9-6-17(25-20)19(29)27-10-12-28(13-11-27)21-23-7-3-8-24-21/h3-9,14H,10-13H2,1-2H3,(H,22,25,26)
InChIKeyBBHPLFIMSMYJAW-UHFFFAOYSA-N
XLogP2.59
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302591
3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,5-dimethylanilino)pyrimidin-4-yl]methanone
CID 109308122
1-[4-[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303170
[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109304475
[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109332196
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310691
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
[2-(3-methylbutylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310655
[2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297812
(2-anilinopyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109310370
[2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109301449
[4-(4-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109216304

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 109310669) is [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(C)c(Nc2nccc(C(=O)N3CCN(c4ncccn4)CC3)n2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BBHPLFIMSMYJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-15-4-5-16(2)18(14-15)26-20-22-9-6-17(25-20)19(29)27-10-12-28(13-11-27)21-23-7-3-8-24-21/h3-9,14H,10-13H2,1-2H3,(H,22,25,26).
What are the key properties of [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 109310669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).