ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H28BrN3O5 — CID 98755201

IUPACethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C22H28BrN3O5/c1-3-30-20(27)15-8-6-10-26(12-15)13-17-18(21(28)31-4-2)19(25-22(29)24-17)14-7-5-9-16(23)11-14/h5,7,9,11,15,19H,3-4,6,8,10,12-13H2,1-2H3,(H2,24,25,29)/t15-,19+/m0/s1
InChIKeyBOBVNJRGZDPLJE-HNAYVOBHSA-N
MW494.39 g/mol
LogP2.90
Rot. Bonds7

About ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98755201) has the molecular formula C22H28BrN3O5 and a molecular weight of 494.39 g/mol. Its IUPAC name is ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID98755201
Molecular FormulaC22H28BrN3O5
Molecular Weight494.39 g/mol
Exact Mass493.12
IUPAC Nameethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C22H28BrN3O5/c1-3-30-20(27)15-8-6-10-26(12-15)13-17-18(21(28)31-4-2)19(25-22(29)24-17)14-7-5-9-16(23)11-14/h5,7,9,11,15,19H,3-4,6,8,10,12-13H2,1-2H3,(H2,24,25,29)/t15-,19+/m0/s1
InChIKeyBOBVNJRGZDPLJE-HNAYVOBHSA-N
XLogP2.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-4-(3-bromophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183959
ethyl (4R)-4-(3-bromophenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183978
methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184118
methyl 6-[(3-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366428
methyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 100822861
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183853
ethyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98755203
ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184343
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184282
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93185301
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 98755201) is ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(Br)c1.
What is the InChIKey of ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BOBVNJRGZDPLJE-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H28BrN3O5/c1-3-30-20(27)15-8-6-10-26(12-15)13-17-18(21(28)31-4-2)19(25-22(29)24-17)14-7-5-9-16(23)11-14/h5,7,9,11,15,19H,3-4,6,8,10,12-13H2,1-2H3,(H2,24,25,29)/t15-,19+/m0/s1.
What are the key properties of ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 494.39 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98755201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).