[4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H26N4O2 — CID 2111802

IUPAC[4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)CCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-16(2)8-15-26-18-6-4-17(5-7-18)19(25)23-11-13-24(14-12-23)20-21-9-3-10-22-20/h3-7,9-10,16H,8,11-15H2,1-2H3
InChIKeyIDXMSTSOUHVBHB-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.86
Rot. Bonds6

About [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 2111802) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID2111802
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name[4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)CCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-16(2)8-15-26-18-6-4-17(5-7-18)19(25)23-11-13-24(14-12-23)20-21-9-3-10-22-20/h3-7,9-10,16H,8,11-15H2,1-2H3
InChIKeyIDXMSTSOUHVBHB-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 5457
Dora-22
CID 25126515
p-(18F)MPPF
CID 5352127
Sun 8399
CID 131339
(+)-trans-4-(2-(2-(1-(5-chloropyrimidin-2-yl)piperidin-4-yl)cyclopropyl)ethoxy)-N-cyclopropyl-2-fluorobenzamide
CID 54587813
1-(azetidin-1yl)-2-(2-fluoro-4-{2[(1S,2R)-2-{1-[5-(methoxylmethyl)pyrimidin-2yl]piperidin-4-yl}cyclopropyl]ethoxyl}phenyl)ethanone
CID 89584118
1-(azetidin-1-yl)-2-[4-(2-{(1S,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethoxy)-2-fluorophenyl]ethanone
CID 117678530
(3-Methoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 790124
4-(Pyrimidin-2-yloxy)benzaldehyde
CID 2763562
4-ethoxy-N-(4-methylpyridin-2-yl)benzamide
CID 803159
Pyrimidine-4-carboxamide, 77
CID 44520952
Pyrimidine-4-carboxamide, 81
CID 44520954

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 2111802) is [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)CCOc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is IDXMSTSOUHVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-16(2)8-15-26-18-6-4-17(5-7-18)19(25)23-11-13-24(14-12-23)20-21-9-3-10-22-20/h3-7,9-10,16H,8,11-15H2,1-2H3.
What are the key properties of [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2111802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).