1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea

C41H44ClF4N15O8 — CID 158496561

About 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea

1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea (PubChem CID 158496561) has the molecular formula C41H44ClF4N15O8 and a molecular weight of 986.34 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea
• PubChem CID: 158496561
• Molecular Formula: C41H44ClF4N15O8
• Molecular Weight: 986.34 g/mol
• Exact Mass: 985.31
• IUPAC Name: 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea
• SMILES: CONc1cc(C)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.Cc1cc(NC(=O)Nc2nccc(NO)n2)ccc1Cl.Cc1cc(NO)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1
• InChI: InChI=1S/C15H17F2N5O3.C14H15F2N5O3.C12H12ClN5O2/c1-9-8-12(22-24-3)20-13(18-9)21-14(23)19-10-4-6-11(7-5-10)25-15(2,16)17;1-8-7-11(21-23)19-12(17-8)20-13(22)18-9-3-5-10(6-4-9)24-14(2,15)16;1-7-6-8(2-3-9(7)13)15-12(19)17-11-14-5-4-10(16-11)18-20/h4-8H,1-3H3,(H3,18,19,20,21,22,23);3-7,23H,1-2H3,(H3,17,18,19,20,21,22);2-6,20H,1H3,(H3,14,15,16,17,18,19)
• InChIKey: HJJCGUQXKJUEFH-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 304.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	986.34
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea?

The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea (CID 158496561) is 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea.

What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea?

The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea is CONc1cc(C)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.Cc1cc(NC(=O)Nc2nccc(NO)n2)ccc1Cl.Cc1cc(NO)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.

What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea?

The InChIKey is HJJCGUQXKJUEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O3.C14H15F2N5O3.C12H12ClN5O2/c1-9-8-12(22-24-3)20-13(18-9)21-14(23)19-10-4-6-11(7-5-10)25-15(2,16)17;1-8-7-11(21-23)19-12(17-8)20-13(22)18-9-3-5-10(6-4-9)24-14(2,15)16;1-7-6-8(2-3-9(7)13)15-12(19)17-11-14-5-4-10(16-11)18-20/h4-8H,1-3H3,(H3,18,19,20,21,22,23);3-7,23H,1-2H3,(H3,17,18,19,20,21,22);2-6,20H,1H3,(H3,14,15,16,17,18,19).

What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea?

1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea has a molecular weight of 986.34 g/mol, XLogP of 9.50, 14 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methylphenyl)-3-[4-(hydroxyamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(methoxyamino)-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 158496561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).