6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione

C28H33N5O3 — CID 142197057

IUPAC6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione
SMILESO=C(CCCCn1c(=O)cc(Nc2ccc3c(c2)CCC3)[nH]c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H33N5O3/c34-26(32-17-15-31(16-18-32)24-9-2-1-3-10-24)11-4-5-14-33-27(35)20-25(30-28(33)36)29-23-13-12-21-7-6-8-22(21)19-23/h1-3,9-10,12-13,19-20,29H,4-8,11,14-18H2,(H,30,36)
InChIKeyXLKHCGYXCRBIQX-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.29
Rot. Bonds8

About 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione

6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione (PubChem CID 142197057) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione
PubChem CID142197057
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione
SMILESO=C(CCCCn1c(=O)cc(Nc2ccc3c(c2)CCC3)[nH]c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H33N5O3/c34-26(32-17-15-31(16-18-32)24-9-2-1-3-10-24)11-4-5-14-33-27(35)20-25(30-28(33)36)29-23-13-12-21-7-6-8-22(21)19-23/h1-3,9-10,12-13,19-20,29H,4-8,11,14-18H2,(H,30,36)
InChIKeyXLKHCGYXCRBIQX-UHFFFAOYSA-N
XLogP3.29
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dihydro-1H-inden-5-ylamino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
CID 142197084
2-[4-[4-[6-(2,3-dihydro-1H-inden-5-ylamino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoyl]piperazin-1-yl]acetaldehyde
CID 142197032
6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
CID 142197016
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
6-(2,3-dihydro-1H-inden-5-ylamino)-3-[[1-[2-(2H-tetrazol-5-yl)acetyl]piperidin-4-yl]methyl]-1H-pyrimidine-2,4-dione
CID 58638767
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 51274736
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 5192175
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione (CID 142197057) is 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione is O=C(CCCCn1c(=O)cc(Nc2ccc3c(c2)CCC3)[nH]c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XLKHCGYXCRBIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c34-26(32-17-15-31(16-18-32)24-9-2-1-3-10-24)11-4-5-14-33-27(35)20-25(30-28(33)36)29-23-13-12-21-7-6-8-22(21)19-23/h1-3,9-10,12-13,19-20,29H,4-8,11,14-18H2,(H,30,36).
What are the key properties of 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione?
6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione has a molecular weight of 487.60 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-inden-5-ylamino)-3-[5-oxo-5-(4-phenylpiperazin-1-yl)pentyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142197057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).