(3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone

C22H19Cl2FN4O — CID 42802674

IUPAC(3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C22H19Cl2FN4O/c1-14-11-20(27-21(26-14)15-3-2-4-17(25)12-15)28-7-9-29(10-8-28)22(30)16-5-6-18(23)19(24)13-16/h2-6,11-13H,7-10H2,1H3
InChIKeyOXFFPZSQDIPLKO-UHFFFAOYSA-N
MW445.33 g/mol
LogP4.86
Rot. Bonds3

About (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42802674) has the molecular formula C22H19Cl2FN4O and a molecular weight of 445.33 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42802674
Molecular FormulaC22H19Cl2FN4O
Molecular Weight445.33 g/mol
Exact Mass444.09
IUPAC Name(3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C22H19Cl2FN4O/c1-14-11-20(27-21(26-14)15-3-2-4-17(25)12-15)28-7-9-29(10-8-28)22(30)16-5-6-18(23)19(24)13-16/h2-6,11-13H,7-10H2,1H3
InChIKeyOXFFPZSQDIPLKO-UHFFFAOYSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802457
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42802388
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666881
(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754708
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802685
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
[4-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42802499

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 42802674) is (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc(-c2cccc(F)c2)n1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is OXFFPZSQDIPLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O/c1-14-11-20(27-21(26-14)15-3-2-4-17(25)12-15)28-7-9-29(10-8-28)22(30)16-5-6-18(23)19(24)13-16/h2-6,11-13H,7-10H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 445.33 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42802674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).