methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H27FN4O5 — CID 50925668

IUPACmethyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O5/c1-33-24(31)22-19(27-25(32)28-23(22)17-3-5-18(26)6-4-17)14-30-10-8-29(9-11-30)13-16-2-7-20-21(12-16)35-15-34-20/h2-7,12,23H,8-11,13-15H2,1H3,(H2,27,28,32)
InChIKeyLGDRBTZDALPSAI-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.15
Rot. Bonds6

About methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 50925668) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID50925668
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Namemethyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O5/c1-33-24(31)22-19(27-25(32)28-23(22)17-3-5-18(26)6-4-17)14-30-10-8-29(9-11-30)13-16-2-7-20-21(12-16)35-15-34-20/h2-7,12,23H,8-11,13-15H2,1H3,(H2,27,28,32)
InChIKeyLGDRBTZDALPSAI-UHFFFAOYSA-N
XLogP2.15
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920728
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201990
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201973
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181411
methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181381
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181407
methyl 6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925682
methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181398
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181425

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 50925668) is methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)NC(=O)NC1c1ccc(F)cc1.
What is the InChIKey of methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LGDRBTZDALPSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-33-24(31)22-19(27-25(32)28-23(22)17-3-5-18(26)6-4-17)14-30-10-8-29(9-11-30)13-16-2-7-20-21(12-16)35-15-34-20/h2-7,12,23H,8-11,13-15H2,1H3,(H2,27,28,32).
What are the key properties of methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 50925668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).