[2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C26H25N5O3 — CID 1001765

IUPAC[2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C26H25N5O3/c1-33-18-8-9-20(24(16-18)34-2)23-17-21(19-6-3-4-7-22(19)29-23)25(32)30-12-14-31(15-13-30)26-27-10-5-11-28-26/h3-11,16-17H,12-15H2,1-2H3
InChIKeyPCHVGRZGAPJACS-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.67
Rot. Bonds5

About [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1001765) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1001765
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name[2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C26H25N5O3/c1-33-18-8-9-20(24(16-18)34-2)23-17-21(19-6-3-4-7-22(19)29-23)25(32)30-12-14-31(15-13-30)26-27-10-5-11-28-26/h3-11,16-17H,12-15H2,1-2H3
InChIKeyPCHVGRZGAPJACS-UHFFFAOYSA-N
XLogP3.67
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1001765) is [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is PCHVGRZGAPJACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-33-18-8-9-20(24(16-18)34-2)23-17-21(19-6-3-4-7-22(19)29-23)25(32)30-12-14-31(15-13-30)26-27-10-5-11-28-26/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 455.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1001765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).