1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine

C27H24Cl2N5O6S- — CID 172524191

About 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine

1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine (PubChem CID 172524191) has the molecular formula C27H24Cl2N5O6S- and a molecular weight of 617.49 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine
• PubChem CID: 172524191
• Molecular Formula: C27H24Cl2N5O6S-
• Molecular Weight: 617.49 g/mol
• Exact Mass: 616.08
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine
• SMILES: CC(C)(Cn1c(=O)cc(Nc2ccc(Oc3ccc(Cl)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)NS(=O)[O-]
• InChI: InChI=1S/C27H25Cl2N5O6S/c1-27(2,25(36)32-41(38)39)16-34-24(35)13-22(33(26(34)37)15-17-3-5-18(28)6-4-17)31-20-8-10-21(11-9-20)40-23-12-7-19(29)14-30-23/h3-14,31H,15-16H2,1-2H3,(H,32,36)(H,38,39)/p-1
• InChIKey: HJERKQUJJFFBPX-UHFFFAOYSA-M
• XLogP: 4.23
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine (CID 172524191) is 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine is CC(C)(Cn1c(=O)cc(Nc2ccc(Oc3ccc(Cl)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)NS(=O)[O-].

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine?

The InChIKey is HJERKQUJJFFBPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25Cl2N5O6S/c1-27(2,25(36)32-41(38)39)16-34-24(35)13-22(33(26(34)37)15-17-3-5-18(28)6-4-17)31-20-8-10-21(11-9-20)40-23-12-7-19(29)14-30-23/h3-14,31H,15-16H2,1-2H3,(H,32,36)(H,38,39)/p-1.

What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine?

1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine has a molecular weight of 617.49 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-6-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-3-[2,2-dimethyl-3-oxo-3-(sulfinatoamino)propyl]-2,4-dioxopyrimidine is sourced from PubChem (CID 172524191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).