(4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H24N4O2 — CID 2094435

IUPAC(4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H24N4O2/c1-2-3-15-25-17-7-5-16(6-8-17)18(24)22-11-13-23(14-12-22)19-20-9-4-10-21-19/h4-10H,2-3,11-15H2,1H3
InChIKeyQNIQKWDYUQXONY-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.62
Rot. Bonds6

About (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 2094435) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID2094435
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H24N4O2/c1-2-3-15-25-17-7-5-16(6-8-17)18(24)22-11-13-23(14-12-22)19-20-9-4-10-21-19/h4-10H,2-3,11-15H2,1H3
InChIKeyQNIQKWDYUQXONY-UHFFFAOYSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 2094435) is (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCCCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is QNIQKWDYUQXONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-3-15-25-17-7-5-16(6-8-17)18(24)22-11-13-23(14-12-22)19-20-9-4-10-21-19/h4-10H,2-3,11-15H2,1H3.
What are the key properties of (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 340.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2094435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).