ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26FN3O3 — CID 95184343

IUPACethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H26FN3O3/c1-2-27-19(25)17-16(13-24-10-5-3-4-6-11-24)22-20(26)23-18(17)14-8-7-9-15(21)12-14/h7-9,12,18H,2-6,10-11,13H2,1H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyGRGIYVVUWAQOFW-SFHVURJKSA-N
MW375.44 g/mol
LogP2.87
Rot. Bonds5

About ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184343) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184343
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nameethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H26FN3O3/c1-2-27-19(25)17-16(13-24-10-5-3-4-6-11-24)22-20(26)23-18(17)14-8-7-9-15(21)12-14/h7-9,12,18H,2-6,10-11,13H2,1H3,(H2,22,23,26)/t18-/m0/s1
InChIKeyGRGIYVVUWAQOFW-SFHVURJKSA-N
XLogP2.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184350
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202054
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181479
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
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
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-(4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690212
ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55864797
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183889
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184343) is ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)N[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GRGIYVVUWAQOFW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-2-27-19(25)17-16(13-24-10-5-3-4-6-11-24)22-20(26)23-18(17)14-8-7-9-15(21)12-14/h7-9,12,18H,2-6,10-11,13H2,1H3,(H2,22,23,26)/t18-/m0/s1.
What are the key properties of ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 375.44 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 (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).