2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide

C24H27FN4O5 — CID 72546703

IUPAC2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1ccco1
InChIInChI=1S/C24H27FN4O5/c1-24(2,3)23-28-18(21(32)27-14-15-7-9-16(25)10-8-15)19(30)22(33)29(23)12-5-11-26-20(31)17-6-4-13-34-17/h4,6-10,13,30H,5,11-12,14H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyYVMGIKKPULODNG-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.73
Rot. Bonds8

About 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide

2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide (PubChem CID 72546703) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide
PubChem CID72546703
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1ccco1
InChIInChI=1S/C24H27FN4O5/c1-24(2,3)23-28-18(21(32)27-14-15-7-9-16(25)10-8-15)19(30)22(33)29(23)12-5-11-26-20(31)17-6-4-13-34-17/h4,6-10,13,30H,5,11-12,14H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyYVMGIKKPULODNG-UHFFFAOYSA-N
XLogP2.73
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide (CID 72546703) is 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide is CC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1CCCNC(=O)c1ccco1.
What is the InChIKey of 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide?
The InChIKey is YVMGIKKPULODNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-24(2,3)23-28-18(21(32)27-14-15-7-9-16(25)10-8-15)19(30)22(33)29(23)12-5-11-26-20(31)17-6-4-13-34-17/h4,6-10,13,30H,5,11-12,14H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide?
2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(4-fluorophenyl)methyl]-1-[3-(furan-2-carbonylamino)propyl]-5-hydroxy-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 72546703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).