3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane

C27H31F2N5O3S — CID 143597008

About 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane

3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane (PubChem CID 143597008) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane
• PubChem CID: 143597008
• Molecular Formula: C27H31F2N5O3S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.21
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane
• SMILES: CC.CCN(CC)C(=O)c1ccc(C)c(-c2nc(SOC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
• InChI: InChI=1S/C25H25F2N5O3S.C2H6/c1-5-31(6-2)23(33)15-11-10-14(3)16(12-15)20-17-13-28-25(34)32(21-18(26)8-7-9-19(21)27)22(17)30-24(29-20)36-35-4;1-2/h7-12H,5-6,13H2,1-4H3,(H,28,34);1-2H3
• InChIKey: KKQUGEGMWHLHJI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane (CID 143597008) is 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane is CC.CCN(CC)C(=O)c1ccc(C)c(-c2nc(SOC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane?

The InChIKey is KKQUGEGMWHLHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3S.C2H6/c1-5-31(6-2)23(33)15-11-10-14(3)16(12-15)20-17-13-28-25(34)32(21-18(26)8-7-9-19(21)27)22(17)30-24(29-20)36-35-4;1-2/h7-12H,5-6,13H2,1-4H3,(H,28,34);1-2H3.

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane?

3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane has a molecular weight of 543.64 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane is sourced from PubChem (CID 143597008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).