2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid

C20H14F3N7O2 — CID 140734922

About 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid

2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid (PubChem CID 140734922) has the molecular formula C20H14F3N7O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
• PubChem CID: 140734922
• Molecular Formula: C20H14F3N7O2
• Molecular Weight: 441.37 g/mol
• Exact Mass: 441.12
• IUPAC Name: 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(N2CCc3c(ncnc3Nc3ncc(C(=O)O)cn3)C2)cc1C(F)(F)F
• InChI: InChI=1S/C20H14F3N7O2/c1-24-15-3-2-12(6-14(15)20(21,22)23)30-5-4-13-16(9-30)27-10-28-17(13)29-19-25-7-11(8-26-19)18(31)32/h2-3,6-8,10H,4-5,9H2,(H,31,32)(H,25,26,27,28,29)
• InChIKey: QGVOGNLETDVAIK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 108.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid (CID 140734922) is 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid is [C-]#[N+]c1ccc(N2CCc3c(ncnc3Nc3ncc(C(=O)O)cn3)C2)cc1C(F)(F)F.

What is the InChIKey of 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid?

The InChIKey is QGVOGNLETDVAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O2/c1-24-15-3-2-12(6-14(15)20(21,22)23)30-5-4-13-16(9-30)27-10-28-17(13)29-19-25-7-11(8-26-19)18(31)32/h2-3,6-8,10H,4-5,9H2,(H,31,32)(H,25,26,27,28,29).

What are the key properties of 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid?

2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid has a molecular weight of 441.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[4-isocyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 140734922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).