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

C29H38N4O5 — CID 4916916

IUPACethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H38N4O5/c1-2-36-27(34)25-22(30-28(35)31-26(25)21-3-4-23-24(12-21)38-17-37-23)16-32-5-7-33(8-6-32)29-13-18-9-19(14-29)11-20(10-18)15-29/h3-4,12,18-20,26H,2,5-11,13-17H2,1H3,(H2,30,31,35)
InChIKeyIDFXRZSTFMUSHL-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.17
Rot. Bonds6

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

ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4916916) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4916916
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Nameethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H38N4O5/c1-2-36-27(34)25-22(30-28(35)31-26(25)21-3-4-23-24(12-21)38-17-37-23)16-32-5-7-33(8-6-32)29-13-18-9-19(14-29)11-20(10-18)15-29/h3-4,12,18-20,26H,2,5-11,13-17H2,1H3,(H2,30,31,35)
InChIKeyIDFXRZSTFMUSHL-UHFFFAOYSA-N
XLogP3.17
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51621927
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7220061
ethyl (4S)-4-(1,3-benzodioxol-5-yl)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7220063
ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7220057
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258341
ethyl 4-(1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916491
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl 4-(3,4-difluorophenyl)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366344
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858404
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4916916) is ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)NC(=O)NC1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IDFXRZSTFMUSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-2-36-27(34)25-22(30-28(35)31-26(25)21-3-4-23-24(12-21)38-17-37-23)16-32-5-7-33(8-6-32)29-13-18-9-19(14-29)11-20(10-18)15-29/h3-4,12,18-20,26H,2,5-11,13-17H2,1H3,(H2,30,31,35).
What are the key properties of ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4916916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).