(2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H20ClFN4O2 — CID 56764810

IUPAC(2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)ncn2)cc1
InChIInChI=1S/C22H20ClFN4O2/c1-30-16-7-5-15(6-8-16)19-13-20(26-14-25-19)27-9-11-28(12-10-27)22(29)21-17(23)3-2-4-18(21)24/h2-8,13-14H,9-12H2,1H3
InChIKeyJTVIAYNYEYLKRN-UHFFFAOYSA-N
MW426.88 g/mol
LogP3.91
Rot. Bonds4

About (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 56764810) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID56764810
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name(2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)ncn2)cc1
InChIInChI=1S/C22H20ClFN4O2/c1-30-16-7-5-15(6-8-16)19-13-20(26-14-25-19)27-9-11-28(12-10-27)22(29)21-17(23)3-2-4-18(21)24/h2-8,13-14H,9-12H2,1H3
InChIKeyJTVIAYNYEYLKRN-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 56764810) is (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(-c2cc(N3CCN(C(=O)c4c(F)cccc4Cl)CC3)ncn2)cc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is JTVIAYNYEYLKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-30-16-7-5-15(6-8-16)19-13-20(26-14-25-19)27-9-11-28(12-10-27)22(29)21-17(23)3-2-4-18(21)24/h2-8,13-14H,9-12H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 426.88 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 56764810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).