butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate

C22H27FN4O6 — CID 70791341

IUPACbutyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C22H27FN4O6/c1-3-4-10-33-22(31)27-9-11-32-13-16(27)19-25-17(18(28)21(30)26(19)2)20(29)24-12-14-5-7-15(23)8-6-14/h5-8,16,28H,3-4,9-13H2,1-2H3,(H,24,29)
InChIKeyLDPBHINHLJMPMY-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.87
Rot. Bonds7

About butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate

butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate (PubChem CID 70791341) has the molecular formula C22H27FN4O6 and a molecular weight of 462.48 g/mol. Its IUPAC name is butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate
PubChem CID70791341
Molecular FormulaC22H27FN4O6
Molecular Weight462.48 g/mol
Exact Mass462.19
IUPAC Namebutyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C22H27FN4O6/c1-3-4-10-33-22(31)27-9-11-32-13-16(27)19-25-17(18(28)21(30)26(19)2)20(29)24-12-14-5-7-15(23)8-6-14/h5-8,16,28H,3-4,9-13H2,1-2H3,(H,24,29)
InChIKeyLDPBHINHLJMPMY-UHFFFAOYSA-N
XLogP1.87
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide
CID 54677530
N-[(3-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677524
3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid
CID 54711986
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfanylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
CID 87538420
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-3,4-dihydro-2H-quinolin-2-yl)-6-oxopyrimidine-4-carboxamide
CID 54703351
2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677590
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-5-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677637
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712036
2-(1,4-dimethyl-5-oxopiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677494
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;hydrochloride
CID 54677543
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-3-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677635

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate?
The IUPAC name of butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate (CID 70791341) is butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate.
What is the SMILES notation for butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate?
The canonical SMILES for butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate is CCCCOC(=O)N1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate?
The InChIKey is LDPBHINHLJMPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O6/c1-3-4-10-33-22(31)27-9-11-32-13-16(27)19-25-17(18(28)21(30)26(19)2)20(29)24-12-14-5-7-15(23)8-6-14/h5-8,16,28H,3-4,9-13H2,1-2H3,(H,24,29).
What are the key properties of butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate?
butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]morpholine-4-carboxylate is sourced from PubChem (CID 70791341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).