(2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C17H20N4O — CID 2554447

IUPAC(2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)c(C)c1
InChIInChI=1S/C17H20N4O/c1-13-4-5-15(14(2)12-13)16(22)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11H2,1-2H3
InChIKeyIQKNQSWMFAZOCY-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.06
Rot. Bonds2

About (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 2554447) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID2554447
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name(2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)c(C)c1
InChIInChI=1S/C17H20N4O/c1-13-4-5-15(14(2)12-13)16(22)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11H2,1-2H3
InChIKeyIQKNQSWMFAZOCY-UHFFFAOYSA-N
XLogP2.06
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 2554447) is (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is IQKNQSWMFAZOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-13-4-5-15(14(2)12-13)16(22)20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 296.37 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2554447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).