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

C25H29FN4O3 — CID 95181398

IUPACmethyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O3/c1-16-5-4-6-21(17(16)2)30-13-11-29(12-14-30)15-20-22(24(31)33-3)23(28-25(32)27-20)18-7-9-19(26)10-8-18/h4-10,23H,11-15H2,1-3H3,(H2,27,28,32)/t23-/m1/s1
InChIKeyWQVRSDOZKQBUKZ-HSZRJFAPSA-N
MW452.53 g/mol
LogP3.05
Rot. Bonds5

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

methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95181398) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95181398
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Namemethyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O3/c1-16-5-4-6-21(17(16)2)30-13-11-29(12-14-30)15-20-22(24(31)33-3)23(28-25(32)27-20)18-7-9-19(26)10-8-18/h4-10,23H,11-15H2,1-3H3,(H2,27,28,32)/t23-/m1/s1
InChIKeyWQVRSDOZKQBUKZ-HSZRJFAPSA-N
XLogP3.05
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WQVRSDOZKQBUKZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-16-5-4-6-21(17(16)2)30-13-11-29(12-14-30)15-20-22(24(31)33-3)23(28-25(32)27-20)18-7-9-19(26)10-8-18/h4-10,23H,11-15H2,1-3H3,(H2,27,28,32)/t23-/m1/s1.
What are the key properties of methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95181398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).