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

C21H28FN3O3 — CID 92661155

IUPACethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-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]1c1ccc(F)cc1
InChIInChI=1S/C21H28FN3O3/c1-4-28-20(26)18-17(12-25-10-13(2)9-14(3)11-25)23-21(27)24-19(18)15-5-7-16(22)8-6-15/h5-8,13-14,19H,4,9-12H2,1-3H3,(H2,23,24,27)/t13-,14-,19-/m1/s1
InChIKeyWXPGGVIAUXPESM-PJIJBLCYSA-N
MW389.47 g/mol
LogP2.97
Rot. Bonds5

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

ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92661155) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92661155
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nameethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-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]1c1ccc(F)cc1
InChIInChI=1S/C21H28FN3O3/c1-4-28-20(26)18-17(12-25-10-13(2)9-14(3)11-25)23-21(27)24-19(18)15-5-7-16(22)8-6-15/h5-8,13-14,19H,4,9-12H2,1-3H3,(H2,23,24,27)/t13-,14-,19-/m1/s1
InChIKeyWXPGGVIAUXPESM-PJIJBLCYSA-N
XLogP2.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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 (4R)-4-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690212
ethyl 4-(4-fluorophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276470
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
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183876
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184257
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-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]1c1ccc(F)cc1.
What is the InChIKey of ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WXPGGVIAUXPESM-PJIJBLCYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-4-28-20(26)18-17(12-25-10-13(2)9-14(3)11-25)23-21(27)24-19(18)15-5-7-16(22)8-6-15/h5-8,13-14,19H,4,9-12H2,1-3H3,(H2,23,24,27)/t13-,14-,19-/m1/s1.
What are the key properties of ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92661155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).