N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C30H36F3N7O3 — CID 59711867

About N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711867) has the molecular formula C30H36F3N7O3 and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59711867
• Molecular Formula: C30H36F3N7O3
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.28
• IUPAC Name: N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN(CC)CCCNc1ncc2c(n1)N(CC)C(=O)N(c1cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c1)C2
• InChI: InChI=1S/C30H36F3N7O3/c1-5-38(6-2)13-9-12-34-28-35-18-21-19-40(29(42)39(7-3)26(21)37-28)24-15-23(16-25(17-24)43-4)36-27(41)20-10-8-11-22(14-20)30(31,32)33/h8,10-11,14-18H,5-7,9,12-13,19H2,1-4H3,(H,36,41)(H,34,35,37)
• InChIKey: LADNWDIUZHWZED-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59711867) is N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCCNc1ncc2c(n1)N(CC)C(=O)N(c1cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c1)C2.

What is the InChIKey of N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is LADNWDIUZHWZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O3/c1-5-38(6-2)13-9-12-34-28-35-18-21-19-40(29(42)39(7-3)26(21)37-28)24-15-23(16-25(17-24)43-4)36-27(41)20-10-8-11-22(14-20)30(31,32)33/h8,10-11,14-18H,5-7,9,12-13,19H2,1-4H3,(H,36,41)(H,34,35,37).

What are the key properties of N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 599.66 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[3-(diethylamino)propylamino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).