methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate

C20H22ClFN4O5 — CID 54733198

IUPACmethyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C20H22ClFN4O5/c1-10-4-5-11(6-13(10)21)8-23-18(28)15-16(27)19(29)25(2)17(24-15)14-7-12(22)9-26(14)20(30)31-3/h4-6,12,14,27H,7-9H2,1-3H3,(H,23,28)/t12-,14-/m0/s1
InChIKeyKOHCQAPYNIBKLI-JSGCOSHPSA-N
MW452.87 g/mol
LogP2.23
Rot. Bonds4

About methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate

methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 54733198) has the molecular formula C20H22ClFN4O5 and a molecular weight of 452.87 g/mol. Its IUPAC name is methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID54733198
Molecular FormulaC20H22ClFN4O5
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Namemethyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C
InChIInChI=1S/C20H22ClFN4O5/c1-10-4-5-11(6-13(10)21)8-23-18(28)15-16(27)19(29)25(2)17(24-15)14-7-12(22)9-26(14)20(30)31-3/h4-6,12,14,27H,7-9H2,1-3H3,(H,23,28)/t12-,14-/m0/s1
InChIKeyKOHCQAPYNIBKLI-JSGCOSHPSA-N
XLogP2.23
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate (CID 54733198) is methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C.
What is the InChIKey of methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is KOHCQAPYNIBKLI-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H22ClFN4O5/c1-10-4-5-11(6-13(10)21)8-23-18(28)15-16(27)19(29)25(2)17(24-15)14-7-12(22)9-26(14)20(30)31-3/h4-6,12,14,27H,7-9H2,1-3H3,(H,23,28)/t12-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate?
methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 452.87 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-[4-[(3-chloro-4-methylphenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 54733198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).