1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea

C22H23F2N5O4 — CID 118591503

About 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea

1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea (PubChem CID 118591503) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
• PubChem CID: 118591503
• Molecular Formula: C22H23F2N5O4
• Molecular Weight: 459.45 g/mol
• Exact Mass: 459.17
• IUPAC Name: 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
• SMILES: Cc1cc(NC(=O)Nc2ncc(-c3ccc(CNCC(O)CO)cc3)c(=O)[nH]2)c(F)cc1F
• InChI: InChI=1S/C22H23F2N5O4/c1-12-6-19(18(24)7-17(12)23)27-22(33)29-21-26-10-16(20(32)28-21)14-4-2-13(3-5-14)8-25-9-15(31)11-30/h2-7,10,15,25,30-31H,8-9,11H2,1H3,(H3,26,27,28,29,32,33)
• InChIKey: WBTBCFGAUACXEI-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 139.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?

The IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea (CID 118591503) is 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea.

What is the SMILES notation for 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?

The canonical SMILES for 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea is Cc1cc(NC(=O)Nc2ncc(-c3ccc(CNCC(O)CO)cc3)c(=O)[nH]2)c(F)cc1F.

What is the InChIKey of 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?

The InChIKey is WBTBCFGAUACXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-12-6-19(18(24)7-17(12)23)27-22(33)29-21-26-10-16(20(32)28-21)14-4-2-13(3-5-14)8-25-9-15(31)11-30/h2-7,10,15,25,30-31H,8-9,11H2,1H3,(H3,26,27,28,29,32,33).

What are the key properties of 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea?

1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea has a molecular weight of 459.45 g/mol, XLogP of 2.11, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluoro-5-methylphenyl)-3-[5-[4-[(2,3-dihydroxypropylamino)methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea is sourced from PubChem (CID 118591503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).