[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C20H19ClN4O2S — CID 83287819

IUPAC[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(Oc2cc(N3CCN(C(=O)c4cccs4)CC3)ncn2)ccc1Cl
InChIInChI=1S/C20H19ClN4O2S/c1-14-11-15(4-5-16(14)21)27-19-12-18(22-13-23-19)24-6-8-25(9-7-24)20(26)17-3-2-10-28-17/h2-5,10-13H,6-9H2,1H3
InChIKeyYGZGDVYPLNLNSO-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.25
Rot. Bonds4

About [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 83287819) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID83287819
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(Oc2cc(N3CCN(C(=O)c4cccs4)CC3)ncn2)ccc1Cl
InChIInChI=1S/C20H19ClN4O2S/c1-14-11-15(4-5-16(14)21)27-19-12-18(22-13-23-19)24-6-8-25(9-7-24)20(26)17-3-2-10-28-17/h2-5,10-13H,6-9H2,1H3
InChIKeyYGZGDVYPLNLNSO-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83287821
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350
[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 83281297
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 83287810
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 83287799
[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 93296598
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 83281305
1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296593
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 46167746
(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287006
[4-(2-methyl-6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42473390

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 83287819) is [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1cc(Oc2cc(N3CCN(C(=O)c4cccs4)CC3)ncn2)ccc1Cl.
What is the InChIKey of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YGZGDVYPLNLNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-14-11-15(4-5-16(14)21)27-19-12-18(22-13-23-19)24-6-8-25(9-7-24)20(26)17-3-2-10-28-17/h2-5,10-13H,6-9H2,1H3.
What are the key properties of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 414.92 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 83287819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).