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

C19H23FN4O4 — CID 54677474

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1CC[C@@H](O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H23FN4O4/c1-23-8-7-13(25)9-14(23)17-22-15(16(26)19(28)24(17)2)18(27)21-10-11-3-5-12(20)6-4-11/h3-6,13-14,25-26H,7-10H2,1-2H3,(H,21,27)/t13-,14+/m1/s1
InChIKeyMMVXNRVXLLITBD-KGLIPLIRSA-N
MW390.42 g/mol
LogP0.68
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677474) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677474
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCN1CC[C@@H](O)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H23FN4O4/c1-23-8-7-13(25)9-14(23)17-22-15(16(26)19(28)24(17)2)18(27)21-10-11-3-5-12(20)6-4-11/h3-6,13-14,25-26H,7-10H2,1-2H3,(H,21,27)/t13-,14+/m1/s1
InChIKeyMMVXNRVXLLITBD-KGLIPLIRSA-N
XLogP0.68
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.68
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-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677474) is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-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-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is CN1CC[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-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is MMVXNRVXLLITBD-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-23-8-7-13(25)9-14(23)17-22-15(16(26)19(28)24(17)2)18(27)21-10-11-3-5-12(20)6-4-11/h3-6,13-14,25-26H,7-10H2,1-2H3,(H,21,27)/t13-,14+/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 0.68, 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-methylpiperidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).