1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one

C23H29ClN4O2 — CID 83287810

IUPAC1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESCc1cc(Oc2cc(N3CCN(C(=O)CCC4CCCC4)CC3)ncn2)ccc1Cl
InChIInChI=1S/C23H29ClN4O2/c1-17-14-19(7-8-20(17)24)30-22-15-21(25-16-26-22)27-10-12-28(13-11-27)23(29)9-6-18-4-2-3-5-18/h7-8,14-16,18H,2-6,9-13H2,1H3
InChIKeyQGOLRLBQUFNNTM-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.85
Rot. Bonds6

About 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one

1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 83287810) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
PubChem CID83287810
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESCc1cc(Oc2cc(N3CCN(C(=O)CCC4CCCC4)CC3)ncn2)ccc1Cl
InChIInChI=1S/C23H29ClN4O2/c1-17-14-19(7-8-20(17)24)30-22-15-21(25-16-26-22)27-10-12-28(13-11-27)23(29)9-6-18-4-2-3-5-18/h7-8,14-16,18H,2-6,9-13H2,1H3
InChIKeyQGOLRLBQUFNNTM-UHFFFAOYSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83287821
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 93296919
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83287819
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296593
3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296835
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
[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
2-(4-chloro-3-methylphenoxy)-1-[4-[6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 17013111

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one (CID 83287810) is 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one is Cc1cc(Oc2cc(N3CCN(C(=O)CCC4CCCC4)CC3)ncn2)ccc1Cl.
What is the InChIKey of 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is QGOLRLBQUFNNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-17-14-19(7-8-20(17)24)30-22-15-21(25-16-26-22)27-10-12-28(13-11-27)23(29)9-6-18-4-2-3-5-18/h7-8,14-16,18H,2-6,9-13H2,1H3.
What are the key properties of 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one?
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 428.96 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 83287810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).