[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone

C20H19ClN4O2S — CID 83281297

IUPAC[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1C(=O)c1cccs1
InChIInChI=1S/C20H19ClN4O2S/c1-14-12-24(8-9-25(14)20(26)17-3-2-10-28-17)18-11-19(23-13-22-18)27-16-6-4-15(21)5-7-16/h2-7,10-11,13-14H,8-9,12H2,1H3
InChIKeyDMMMFMKCAKGFMP-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.33
Rot. Bonds4

About [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone

[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 83281297) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID83281297
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
SMILESCC1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1C(=O)c1cccs1
InChIInChI=1S/C20H19ClN4O2S/c1-14-12-24(8-9-25(14)20(26)17-3-2-10-28-17)18-11-19(23-13-22-18)27-16-6-4-15(21)5-7-16/h2-7,10-11,13-14H,8-9,12H2,1H3
InChIKeyDMMMFMKCAKGFMP-UHFFFAOYSA-N
XLogP4.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone (CID 83281297) is [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone is CC1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1C(=O)c1cccs1.
What is the InChIKey of [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is DMMMFMKCAKGFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-14-12-24(8-9-25(14)20(26)17-3-2-10-28-17)18-11-19(23-13-22-18)27-16-6-4-15(21)5-7-16/h2-7,10-11,13-14H,8-9,12H2,1H3.
What are the key properties of [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone?
[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 414.92 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 83281297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).