1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione

C21H24N4O2 — CID 30868633

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ncccn2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N4O2/c26-19(18-6-5-16-3-1-4-17(16)15-18)7-8-20(27)24-11-13-25(14-12-24)21-22-9-2-10-23-21/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2
InChIKeyOWWFBRCXZDTSQP-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.28
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione

1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 30868633) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID30868633
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ncccn2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H24N4O2/c26-19(18-6-5-16-3-1-4-17(16)15-18)7-8-20(27)24-11-13-25(14-12-24)21-22-9-2-10-23-21/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2
InChIKeyOWWFBRCXZDTSQP-UHFFFAOYSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 9255229
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108741269
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-[2-[4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55821153
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 51176792
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 78849998
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 31612331
1-(4-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 110298115

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione (CID 30868633) is 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCN(c2ncccn2)CC1)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is OWWFBRCXZDTSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-19(18-6-5-16-3-1-4-17(16)15-18)7-8-20(27)24-11-13-25(14-12-24)21-22-9-2-10-23-21/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 364.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 30868633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).