N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C22H17ClN6O5S — CID 40998218

About N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 40998218) has the molecular formula C22H17ClN6O5S and a molecular weight of 512.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
• PubChem CID: 40998218
• Molecular Formula: C22H17ClN6O5S
• Molecular Weight: 512.94 g/mol
• Exact Mass: 512.07
• IUPAC Name: N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
• SMILES: Cn1c(=O)c2c(SCC(=O)Nc3ccc(Cl)cc3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O
• InChI: InChI=1S/C22H17ClN6O5S/c1-27-19-17(21(31)28(2)22(27)32)20(35-11-16(30)24-14-7-5-13(23)6-8-14)26-18(25-19)12-3-9-15(10-4-12)29(33)34/h3-10H,11H2,1-2H3,(H,24,30)
• InChIKey: DHQBWQIPYHUPLT-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 142.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.94
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 40998218) is N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)Nc3ccc(Cl)cc3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O.

What is the InChIKey of N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?

The InChIKey is DHQBWQIPYHUPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O5S/c1-27-19-17(21(31)28(2)22(27)32)20(35-11-16(30)24-14-7-5-13(23)6-8-14)26-18(25-19)12-3-9-15(10-4-12)29(33)34/h3-10H,11H2,1-2H3,(H,24,30).

What are the key properties of N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?

N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 512.94 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 40998218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).