benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate

C23H23FN4O5 — CID 135446266

IUPACbenzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C23H23FN4O5/c1-23(2,28-22(32)33-13-15-6-4-3-5-7-15)21-26-17(18(29)20(31)27-21)19(30)25-12-14-8-10-16(24)11-9-14/h3-11,29H,12-13H2,1-2H3,(H,25,30)(H,28,32)(H,26,27,31)
InChIKeyIFTMQWUCVXAFEB-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.71
Rot. Bonds7

About benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate

benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate (PubChem CID 135446266) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate
PubChem CID135446266
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Namebenzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C23H23FN4O5/c1-23(2,28-22(32)33-13-15-6-4-3-5-7-15)21-26-17(18(29)20(31)27-21)19(30)25-12-14-8-10-16(24)11-9-14/h3-11,29H,12-13H2,1-2H3,(H,25,30)(H,28,32)(H,26,27,31)
InChIKeyIFTMQWUCVXAFEB-UHFFFAOYSA-N
XLogP2.71
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate (CID 135446266) is benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1.
What is the InChIKey of benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate?
The InChIKey is IFTMQWUCVXAFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-23(2,28-22(32)33-13-15-6-4-3-5-7-15)21-26-17(18(29)20(31)27-21)19(30)25-12-14-8-10-16(24)11-9-14/h3-11,29H,12-13H2,1-2H3,(H,25,30)(H,28,32)(H,26,27,31).
What are the key properties of benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate?
benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate has a molecular weight of 454.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 135446266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).