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

C20H25F2N3O3 — CID 95183876

IUPACethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2N3O3/c1-3-28-19(26)17-16(11-25-8-6-12(2)7-9-25)23-20(27)24-18(17)13-4-5-14(21)15(22)10-13/h4-5,10,12,18H,3,6-9,11H2,1-2H3,(H2,23,24,27)/t18-/m1/s1
InChIKeyGIHGPEYHVAIJLY-GOSISDBHSA-N
MW393.43 g/mol
LogP2.87
Rot. Bonds5

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

ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95183876) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95183876
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Nameethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2N3O3/c1-3-28-19(26)17-16(11-25-8-6-12(2)7-9-25)23-20(27)24-18(17)13-4-5-14(21)15(22)10-13/h4-5,10,12,18H,3,6-9,11H2,1-2H3,(H2,23,24,27)/t18-/m1/s1
InChIKeyGIHGPEYHVAIJLY-GOSISDBHSA-N
XLogP2.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183889
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-difluorophenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183938
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849
ethyl (4R)-4-(3,4-difluorophenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183944
ethyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366340
ethyl 4-(3,4-difluorophenyl)-6-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366330
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4R)-4-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690212
ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184343
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915899

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95183876) is ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GIHGPEYHVAIJLY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-3-28-19(26)17-16(11-25-8-6-12(2)7-9-25)23-20(27)24-18(17)13-4-5-14(21)15(22)10-13/h4-5,10,12,18H,3,6-9,11H2,1-2H3,(H2,23,24,27)/t18-/m1/s1.
What are the key properties of ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95183876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).