(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H20ClFN4O2 — CID 83287006

IUPAC(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(F)c(Oc2cc(N3CCN(C(=O)c4ccccc4Cl)CC3)ncn2)c1
InChIInChI=1S/C22H20ClFN4O2/c1-15-6-7-18(24)19(12-15)30-21-13-20(25-14-26-21)27-8-10-28(11-9-27)22(29)16-4-2-3-5-17(16)23/h2-7,12-14H,8-11H2,1H3
InChIKeyFADOCXDQXGMEPX-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.33
Rot. Bonds4

About (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 83287006) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID83287006
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(F)c(Oc2cc(N3CCN(C(=O)c4ccccc4Cl)CC3)ncn2)c1
InChIInChI=1S/C22H20ClFN4O2/c1-15-6-7-18(24)19(12-15)30-21-13-20(25-14-26-21)27-8-10-28(11-9-27)22(29)16-4-2-3-5-17(16)23/h2-7,12-14H,8-11H2,1H3
InChIKeyFADOCXDQXGMEPX-UHFFFAOYSA-N
XLogP4.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83287821
[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 46167746
1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 83286990
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 83290449
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 83285223
(2-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755273
(2-chlorophenyl)-[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]methanone
CID 113077542
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
4-(2-fluorophenoxy)-6-[4-(4-methylphenyl)piperazin-1-yl]pyrimidine
CID 83288340
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83281287
1-[(2R)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296568

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 83287006) is (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(F)c(Oc2cc(N3CCN(C(=O)c4ccccc4Cl)CC3)ncn2)c1.
What is the InChIKey of (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FADOCXDQXGMEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-15-6-7-18(24)19(12-15)30-21-13-20(25-14-26-21)27-8-10-28(11-9-27)22(29)16-4-2-3-5-17(16)23/h2-7,12-14H,8-11H2,1H3.
What are the key properties of (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 426.88 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 83287006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).