N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide

C18H21FN4O4 — CID 54677593

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1C[C@H](O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C18H21FN4O4/c1-22-9-12(24)7-13(22)16-21-14(15(25)18(27)23(16)2)17(26)20-8-10-3-5-11(19)6-4-10/h3-6,12-13,24-25H,7-9H2,1-2H3,(H,20,26)/t12-,13+/m1/s1
InChIKeyOAMCENINXMAPLY-OLZOCXBDSA-N
MW376.39 g/mol
LogP0.29
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677593) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677593
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1C[C@H](O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C18H21FN4O4/c1-22-9-12(24)7-13(22)16-21-14(15(25)18(27)23(16)2)17(26)20-8-10-3-5-11(19)6-4-10/h3-6,12-13,24-25H,7-9H2,1-2H3,(H,20,26)/t12-,13+/m1/s1
InChIKeyOAMCENINXMAPLY-OLZOCXBDSA-N
XLogP0.29
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677593) is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is CN1C[C@H](O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is OAMCENINXMAPLY-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H21FN4O4/c1-22-9-12(24)7-13(22)16-21-14(15(25)18(27)23(16)2)17(26)20-8-10-3-5-11(19)6-4-10/h3-6,12-13,24-25H,7-9H2,1-2H3,(H,20,26)/t12-,13+/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 376.39 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).