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

C24H33FN4O3 — CID 95184350

IUPACethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H33FN4O3/c1-2-32-23(30)21-20(26-24(31)27-22(21)17-7-6-8-18(25)15-17)16-28-11-13-29(14-12-28)19-9-4-3-5-10-19/h6-8,15,19,22H,2-5,9-14,16H2,1H3,(H2,26,27,31)/t22-/m1/s1
InChIKeyDZRATKYHBLYJOL-JOCHJYFZSA-N
MW444.55 g/mol
LogP2.95
Rot. Bonds6

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

ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184350) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184350
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Nameethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H33FN4O3/c1-2-32-23(30)21-20(26-24(31)27-22(21)17-7-6-8-18(25)15-17)16-28-11-13-29(14-12-28)19-9-4-3-5-10-19/h6-8,15,19,22H,2-5,9-14,16H2,1H3,(H2,26,27,31)/t22-/m1/s1
InChIKeyDZRATKYHBLYJOL-JOCHJYFZSA-N
XLogP2.95
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184343
ethyl (4S)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184238
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 (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 6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366377
ethyl 4-(3,4-difluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366314
ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55864797
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)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
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)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184350) is ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DZRATKYHBLYJOL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-2-32-23(30)21-20(26-24(31)27-22(21)17-7-6-8-18(25)15-17)16-28-11-13-29(14-12-28)19-9-4-3-5-10-19/h6-8,15,19,22H,2-5,9-14,16H2,1H3,(H2,26,27,31)/t22-/m1/s1.
What are the key properties of ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).