[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone

C25H28N4O3 — CID 110149404

IUPAC[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C2CN(C(=O)c3cccc(Oc4ncccn4)c3)CCN2C)cc1
InChIInChI=1S/C25H28N4O3/c1-18(2)31-21-10-8-19(9-11-21)23-17-29(15-14-28(23)3)24(30)20-6-4-7-22(16-20)32-25-26-12-5-13-27-25/h4-13,16,18,23H,14-15,17H2,1-3H3
InChIKeyLRWZNGCDACTGHG-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.18
Rot. Bonds6

About [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone

[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone (PubChem CID 110149404) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
PubChem CID110149404
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C2CN(C(=O)c3cccc(Oc4ncccn4)c3)CCN2C)cc1
InChIInChI=1S/C25H28N4O3/c1-18(2)31-21-10-8-19(9-11-21)23-17-29(15-14-28(23)3)24(30)20-6-4-7-22(16-20)32-25-26-12-5-13-27-25/h4-13,16,18,23H,14-15,17H2,1-3H3
InChIKeyLRWZNGCDACTGHG-UHFFFAOYSA-N
XLogP4.18
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 124981776
[(3R)-4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 124988037
[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(6-pyrimidin-5-yl-2-pyridinyl)methanone
CID 110148966
[(3R)-3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 124953934
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 129341861
3-methoxy-1-[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one
CID 110109749
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
(4-methyl-3-phenylpiperazin-1-yl)-pyridazin-4-ylmethanone
CID 86285379
1-[(3S)-3-(4-propan-2-yloxyphenyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl]ethanone
CID 124987398
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972
(4-propan-2-yloxyphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558657

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
The IUPAC name of [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone (CID 110149404) is [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
The canonical SMILES for [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C2CN(C(=O)c3cccc(Oc4ncccn4)c3)CCN2C)cc1.
What is the InChIKey of [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
The InChIKey is LRWZNGCDACTGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18(2)31-21-10-8-19(9-11-21)23-17-29(15-14-28(23)3)24(30)20-6-4-7-22(16-20)32-25-26-12-5-13-27-25/h4-13,16,18,23H,14-15,17H2,1-3H3.
What are the key properties of [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone?
[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone has a molecular weight of 432.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone is sourced from PubChem (CID 110149404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).