1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

C17H22N6O — CID 141476497

IUPAC1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N)n3)cc2)CC1
InChIInChI=1S/C17H22N6O/c1-12-11-19-17(21-16(12)18)20-14-3-5-15(6-4-14)23-9-7-22(8-10-23)13(2)24/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20,21)
InChIKeyREURQYCZAIBGTA-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.78
Rot. Bonds3

About 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 141476497) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
PubChem CID141476497
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N)n3)cc2)CC1
InChIInChI=1S/C17H22N6O/c1-12-11-19-17(21-16(12)18)20-14-3-5-15(6-4-14)23-9-7-22(8-10-23)13(2)24/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20,21)
InChIKeyREURQYCZAIBGTA-UHFFFAOYSA-N
XLogP1.78
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone (CID 141476497) is 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(N)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is REURQYCZAIBGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-12-11-19-17(21-16(12)18)20-14-3-5-15(6-4-14)23-9-7-22(8-10-23)13(2)24/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 141476497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).