3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C22H25N5O — CID 122342034

IUPAC3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(CCC(=O)N2CCN(c3cc(-n4cccc4)ncn3)CC2)c1
InChIInChI=1S/C22H25N5O/c1-18-5-4-6-19(15-18)7-8-22(28)27-13-11-26(12-14-27)21-16-20(23-17-24-21)25-9-2-3-10-25/h2-6,9-10,15-17H,7-8,11-14H2,1H3
InChIKeyYZAFWAVDQAUKEA-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.86
Rot. Bonds5

About 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 122342034) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID122342034
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(CCC(=O)N2CCN(c3cc(-n4cccc4)ncn3)CC2)c1
InChIInChI=1S/C22H25N5O/c1-18-5-4-6-19(15-18)7-8-22(28)27-13-11-26(12-14-27)21-16-20(23-17-24-21)25-9-2-3-10-25/h2-6,9-10,15-17H,7-8,11-14H2,1H3
InChIKeyYZAFWAVDQAUKEA-UHFFFAOYSA-N
XLogP2.86
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 122341628
2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122337223
3-(3-chlorophenyl)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122338790
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122342077
2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71800021
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122348431
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122351123
3-methyl-1-[4-[3-(3-methylphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110817715
2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122341998
1-[3-(3-methylphenyl)propanoyl]piperidin-4-one
CID 55024615
1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 83286990

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 122342034) is 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1cccc(CCC(=O)N2CCN(c3cc(-n4cccc4)ncn3)CC2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is YZAFWAVDQAUKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-18-5-4-6-19(15-18)7-8-22(28)27-13-11-26(12-14-27)21-16-20(23-17-24-21)25-9-2-3-10-25/h2-6,9-10,15-17H,7-8,11-14H2,1H3.
What are the key properties of 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 375.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122342034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).