methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H22FN3O3 — CID 7741103

IUPACmethyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O3/c1-25-17(23)15-14(11-22-9-3-2-4-10-22)20-18(24)21-16(15)12-5-7-13(19)8-6-12/h5-8,16H,2-4,9-11H2,1H3,(H2,20,21,24)/t16-/m1/s1
InChIKeyZAAWJTQWXMGAPM-MRXNPFEDSA-N
MW347.39 g/mol
LogP2.09
Rot. Bonds4

About methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7741103) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7741103
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Namemethyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H22FN3O3/c1-25-17(23)15-14(11-22-9-3-2-4-10-22)20-18(24)21-16(15)12-5-7-13(19)8-6-12/h5-8,16H,2-4,9-11H2,1H3,(H2,20,21,24)/t16-/m1/s1
InChIKeyZAAWJTQWXMGAPM-MRXNPFEDSA-N
XLogP2.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7741103) is methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCCCC2)NC(=O)N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZAAWJTQWXMGAPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-25-17(23)15-14(11-22-9-3-2-4-10-22)20-18(24)21-16(15)12-5-7-13(19)8-6-12/h5-8,16H,2-4,9-11H2,1H3,(H2,20,21,24)/t16-/m1/s1.
What are the key properties of methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7741103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).