tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate

C24H30FN3O4 — CID 123184197

IUPACtert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate
SMILESCC(C)C1(C)CC(=O)N(Cc2cc(-c3ccco3)ccc2F)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H30FN3O4/c1-15(2)24(6)13-20(29)28(21(27-24)26-22(30)32-23(3,4)5)14-17-12-16(9-10-18(17)25)19-8-7-11-31-19/h7-12,15H,13-14H2,1-6H3,(H,26,27,30)
InChIKeyPWDRQHWKTKOAPH-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate (PubChem CID 123184197) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate
PubChem CID123184197
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Nametert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate
SMILESCC(C)C1(C)CC(=O)N(Cc2cc(-c3ccco3)ccc2F)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H30FN3O4/c1-15(2)24(6)13-20(29)28(21(27-24)26-22(30)32-23(3,4)5)14-17-12-16(9-10-18(17)25)19-8-7-11-31-19/h7-12,15H,13-14H2,1-6H3,(H,26,27,30)
InChIKeyPWDRQHWKTKOAPH-UHFFFAOYSA-N
XLogP5.11
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate (CID 123184197) is tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate is CC(C)C1(C)CC(=O)N(Cc2cc(-c3ccco3)ccc2F)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate?
The InChIKey is PWDRQHWKTKOAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-15(2)24(6)13-20(29)28(21(27-24)26-22(30)32-23(3,4)5)14-17-12-16(9-10-18(17)25)19-8-7-11-31-19/h7-12,15H,13-14H2,1-6H3,(H,26,27,30).
What are the key properties of tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate has a molecular weight of 443.52 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-fluoro-5-(furan-2-yl)phenyl]methyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 123184197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).