2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C22H29N5O2 — CID 122342936

IUPAC2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)cc1C
InChIInChI=1S/C22H29N5O2/c1-17-13-18(5-6-19(17)29-2)14-22(28)27-11-9-26(10-12-27)21-15-20(23-16-24-21)25-7-3-4-8-25/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3
InChIKeyROKYDQATAOUMEW-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.29
Rot. Bonds5

About 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 122342936) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID122342936
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)cc1C
InChIInChI=1S/C22H29N5O2/c1-17-13-18(5-6-19(17)29-2)14-22(28)27-11-9-26(10-12-27)21-15-20(23-16-24-21)25-7-3-4-8-25/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3
InChIKeyROKYDQATAOUMEW-UHFFFAOYSA-N
XLogP2.29
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-methoxy-3-methylphenyl)-1-[4-(5-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122355410
(3-methoxy-4-methylphenyl)-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297540
1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807403
2-(4-methoxy-3-methylphenyl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347434
2-(3,4-dimethoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741397
2-(4-methoxy-3-methylphenyl)-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]ethanone
CID 110814535
2-(3,4-dimethoxyphenyl)-1-[4-[6-(2-methoxyethoxy)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 30773941
1-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42110691
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122344810
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081452
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 122342936) is 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is COc1ccc(CC(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is ROKYDQATAOUMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-13-18(5-6-19(17)29-2)14-22(28)27-11-9-26(10-12-27)21-15-20(23-16-24-21)25-7-3-4-8-25/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3.
What are the key properties of 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 395.51 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122342936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).