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

C22H24FN5O3 — CID 95181425

IUPACmethyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O3/c1-31-21(29)19-17(25-22(30)26-20(19)15-5-7-16(23)8-6-15)14-27-10-12-28(13-11-27)18-4-2-3-9-24-18/h2-9,20H,10-14H2,1H3,(H2,25,26,30)/t20-/m1/s1
InChIKeyZMKFCUJGUJAMPB-HXUWFJFHSA-N
MW425.46 g/mol
LogP1.82
Rot. Bonds5

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

methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95181425) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95181425
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Namemethyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O3/c1-31-21(29)19-17(25-22(30)26-20(19)15-5-7-16(23)8-6-15)14-27-10-12-28(13-11-27)18-4-2-3-9-24-18/h2-9,20H,10-14H2,1H3,(H2,25,26,30)/t20-/m1/s1
InChIKeyZMKFCUJGUJAMPB-HXUWFJFHSA-N
XLogP1.82
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R)-4-(4-fluorophenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181411
methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414
ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51582735
ethyl 4-(4-chlorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253630
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181398
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181407
methyl 2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920729
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184166
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184165
methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181381

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95181425) is methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZMKFCUJGUJAMPB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-31-21(29)19-17(25-22(30)26-20(19)15-5-7-16(23)8-6-15)14-27-10-12-28(13-11-27)18-4-2-3-9-24-18/h2-9,20H,10-14H2,1H3,(H2,25,26,30)/t20-/m1/s1.
What are the key properties of methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95181425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).