1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one

C24H25ClN4O2 — CID 83286990

IUPAC1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(Cl)c(Oc2cc(N3CCN(C(=O)CCc4ccccc4)CC3)ncn2)c1
InChIInChI=1S/C24H25ClN4O2/c1-18-7-9-20(25)21(15-18)31-23-16-22(26-17-27-23)28-11-13-29(14-12-28)24(30)10-8-19-5-3-2-4-6-19/h2-7,9,15-17H,8,10-14H2,1H3
InChIKeyNNEAUZGQYMWXAV-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.51
Rot. Bonds6

About 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one

1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 83286990) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID83286990
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(Cl)c(Oc2cc(N3CCN(C(=O)CCc4ccccc4)CC3)ncn2)c1
InChIInChI=1S/C24H25ClN4O2/c1-18-7-9-20(25)21(15-18)31-23-16-22(26-17-27-23)28-11-13-29(14-12-28)24(30)10-8-19-5-3-2-4-6-19/h2-7,9,15-17H,8,10-14H2,1H3
InChIKeyNNEAUZGQYMWXAV-UHFFFAOYSA-N
XLogP4.51
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93297046
[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
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
CID 93296777
3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122342034
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121106918
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 83281711
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 83287810
4-(2-chloro-5-methylphenoxy)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine
CID 83286971
1-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110645862

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one (CID 83286990) is 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one is Cc1ccc(Cl)c(Oc2cc(N3CCN(C(=O)CCc4ccccc4)CC3)ncn2)c1.
What is the InChIKey of 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is NNEAUZGQYMWXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-18-7-9-20(25)21(15-18)31-23-16-22(26-17-27-23)28-11-13-29(14-12-28)24(30)10-8-19-5-3-2-4-6-19/h2-7,9,15-17H,8,10-14H2,1H3.
What are the key properties of 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 436.94 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 83286990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).