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

C23H30FN5O5 — CID 54677553

IUPACtert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C23H30FN5O5/c1-23(2,3)34-22(33)29-11-10-27(4)16(13-29)19-26-17(18(30)21(32)28(19)5)20(31)25-12-14-6-8-15(24)9-7-14/h6-9,16,30H,10-13H2,1-5H3,(H,25,31)
InChIKeyOYONWQXYFWBPAD-UHFFFAOYSA-N
MW475.52 g/mol
LogP1.78
Rot. Bonds4

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

tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate (PubChem CID 54677553) has the molecular formula C23H30FN5O5 and a molecular weight of 475.52 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate
PubChem CID54677553
Molecular FormulaC23H30FN5O5
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Nametert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C23H30FN5O5/c1-23(2,3)34-22(33)29-11-10-27(4)16(13-29)19-26-17(18(30)21(32)28(19)5)20(31)25-12-14-6-8-15(24)9-7-14/h6-9,16,30H,10-13H2,1-5H3,(H,25,31)
InChIKeyOYONWQXYFWBPAD-UHFFFAOYSA-N
XLogP1.78
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate (CID 54677553) is tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate?
The InChIKey is OYONWQXYFWBPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O5/c1-23(2,3)34-22(33)29-11-10-27(4)16(13-29)19-26-17(18(30)21(32)28(19)5)20(31)25-12-14-6-8-15(24)9-7-14/h6-9,16,30H,10-13H2,1-5H3,(H,25,31).
What are the key properties of tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate?
tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 54677553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).