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

C19H23FN4O4 — CID 54677595

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCO[C@@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIInChI=1S/C19H23FN4O4/c1-23-10-13(28-3)8-14(23)17-22-15(16(25)19(27)24(17)2)18(26)21-9-11-4-6-12(20)7-5-11/h4-7,13-14,25H,8-10H2,1-3H3,(H,21,26)/t13-,14+/m1/s1
InChIKeyPZJGDNRDXHDJEG-KGLIPLIRSA-N
MW390.42 g/mol
LogP0.95
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677595) 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-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677595
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCO[C@@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1
InChIInChI=1S/C19H23FN4O4/c1-23-10-13(28-3)8-14(23)17-22-15(16(25)19(27)24(17)2)18(26)21-9-11-4-6-12(20)7-5-11/h4-7,13-14,25H,8-10H2,1-3H3,(H,21,26)/t13-,14+/m1/s1
InChIKeyPZJGDNRDXHDJEG-KGLIPLIRSA-N
XLogP0.95
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677593
2-[(2S,4R)-4-(benzyloxy)-1-methylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677617
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4S)-4-methanesulfonamido-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677619

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677595) is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-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-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is CO[C@@H]1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is PZJGDNRDXHDJEG-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-23-10-13(28-3)8-14(23)17-22-15(16(25)19(27)24(17)2)18(26)21-9-11-4-6-12(20)7-5-11/h4-7,13-14,25H,8-10H2,1-3H3,(H,21,26)/t13-,14+/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 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-methoxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).