[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone

C24H25ClN4O2 — CID 83281305

IUPAC[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1cc(Oc2cc(N3CCN(C(=O)c4ccccc4C)C(C)C3)ncn2)ccc1Cl
InChIInChI=1S/C24H25ClN4O2/c1-16-6-4-5-7-20(16)24(30)29-11-10-28(14-18(29)3)22-13-23(27-15-26-22)31-19-8-9-21(25)17(2)12-19/h4-9,12-13,15,18H,10-11,14H2,1-3H3
InChIKeyGLUOCYRBLWYKPP-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.89
Rot. Bonds4

About [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone

[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone (PubChem CID 83281305) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
PubChem CID83281305
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
SMILESCc1cc(Oc2cc(N3CCN(C(=O)c4ccccc4C)C(C)C3)ncn2)ccc1Cl
InChIInChI=1S/C24H25ClN4O2/c1-16-6-4-5-7-20(16)24(30)29-11-10-28(14-18(29)3)22-13-23(27-15-26-22)31-19-8-9-21(25)17(2)12-19/h4-9,12-13,15,18H,10-11,14H2,1-3H3
InChIKeyGLUOCYRBLWYKPP-UHFFFAOYSA-N
XLogP4.89
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone (CID 83281305) is [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone is Cc1cc(Oc2cc(N3CCN(C(=O)c4ccccc4C)C(C)C3)ncn2)ccc1Cl.
What is the InChIKey of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is GLUOCYRBLWYKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-16-6-4-5-7-20(16)24(30)29-11-10-28(14-18(29)3)22-13-23(27-15-26-22)31-19-8-9-21(25)17(2)12-19/h4-9,12-13,15,18H,10-11,14H2,1-3H3.
What are the key properties of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone?
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 436.94 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 83281305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).