3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid

C22H30FN3O5 — CID 123598789

IUPAC3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid
SMILESCC(c1cc(F)cc(C(=O)O)c1)N1C(=O)CC(C)(C(C)C)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30FN3O5/c1-12(2)22(7)11-17(27)26(19(25-22)24-20(30)31-21(4,5)6)13(3)14-8-15(18(28)29)10-16(23)9-14/h8-10,12-13H,11H2,1-7H3,(H,28,29)(H,24,25,30)
InChIKeyJKXANCUQJLTXIJ-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.11
Rot. Bonds4

About 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid

3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid (PubChem CID 123598789) has the molecular formula C22H30FN3O5 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid
PubChem CID123598789
Molecular FormulaC22H30FN3O5
Molecular Weight435.50 g/mol
Exact Mass435.22
IUPAC Name3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid
SMILESCC(c1cc(F)cc(C(=O)O)c1)N1C(=O)CC(C)(C(C)C)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30FN3O5/c1-12(2)22(7)11-17(27)26(19(25-22)24-20(30)31-21(4,5)6)13(3)14-8-15(18(28)29)10-16(23)9-14/h8-10,12-13H,11H2,1-7H3,(H,28,29)(H,24,25,30)
InChIKeyJKXANCUQJLTXIJ-UHFFFAOYSA-N
XLogP4.11
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid (CID 123598789) is 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid is CC(c1cc(F)cc(C(=O)O)c1)N1C(=O)CC(C)(C(C)C)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid?
The InChIKey is JKXANCUQJLTXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O5/c1-12(2)22(7)11-17(27)26(19(25-22)24-20(30)31-21(4,5)6)13(3)14-8-15(18(28)29)10-16(23)9-14/h8-10,12-13H,11H2,1-7H3,(H,28,29)(H,24,25,30).
What are the key properties of 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid?
3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid has a molecular weight of 435.50 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 123598789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).