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

C22H29N3O5 — CID 7220061

IUPACethyl (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
SMILESCCOC(=O)C1=C(CN2C[C@@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O5/c1-4-28-21(26)19-16(11-25-9-13(2)7-14(3)10-25)23-22(27)24-20(19)15-5-6-17-18(8-15)30-12-29-17/h5-6,8,13-14,20H,4,7,9-12H2,1-3H3,(H2,23,24,27)/t13-,14-,20+/m0/s1
InChIKeyJGJYVIGWLAJVFX-PJSUUKDQSA-N
MW415.49 g/mol
LogP2.56
Rot. Bonds5

About 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

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 (PubChem CID 7220061) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID7220061
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(CN2C[C@@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H29N3O5/c1-4-28-21(26)19-16(11-25-9-13(2)7-14(3)10-25)23-22(27)24-20(19)15-5-6-17-18(8-15)30-12-29-17/h5-6,8,13-14,20H,4,7,9-12H2,1-3H3,(H2,23,24,27)/t13-,14-,20+/m0/s1
InChIKeyJGJYVIGWLAJVFX-PJSUUKDQSA-N
XLogP2.56
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661155
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
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-(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 (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183876
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457444
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849
methyl (4S)-6-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457432
ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24568518

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2C[C@@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is JGJYVIGWLAJVFX-PJSUUKDQSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-4-28-21(26)19-16(11-25-9-13(2)7-14(3)10-25)23-22(27)24-20(19)15-5-6-17-18(8-15)30-12-29-17/h5-6,8,13-14,20H,4,7,9-12H2,1-3H3,(H2,23,24,27)/t13-,14-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 415.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7220061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).