5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one

C21H21BrN4O3 — CID 135687595

IUPAC5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C21H21BrN4O3/c1-14-17(13-15-4-6-16(22)7-5-15)19(27)24-21(23-14)26-10-8-25(9-11-26)20(28)18-3-2-12-29-18/h2-7,12H,8-11,13H2,1H3,(H,23,24,27)
InChIKeySKSGDTOZMNLWIZ-UHFFFAOYSA-N
MW457.33 g/mol
LogP2.99
Rot. Bonds4

About 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one

5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135687595) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135687595
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C21H21BrN4O3/c1-14-17(13-15-4-6-16(22)7-5-15)19(27)24-21(23-14)26-10-8-25(9-11-26)20(28)18-3-2-12-29-18/h2-7,12H,8-11,13H2,1H3,(H,23,24,27)
InChIKeySKSGDTOZMNLWIZ-UHFFFAOYSA-N
XLogP2.99
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(furan-2-carbonyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135448588
5-benzyl-4-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135417579
4-methyl-5-[(4-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135644715
2-(4-benzylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135445386
[4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3706685
2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135624606
2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135644719
furan-2-yl-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 171130326
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3928427
[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 91633224
2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 135644686

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 135687595) is 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1nc(N2CCN(C(=O)c3ccco3)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SKSGDTOZMNLWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-14-17(13-15-4-6-16(22)7-5-15)19(27)24-21(23-14)26-10-8-25(9-11-26)20(28)18-3-2-12-29-18/h2-7,12H,8-11,13H2,1H3,(H,23,24,27).
What are the key properties of 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one?
5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 457.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135687595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).