4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde

C20H19F3N8O2 — CID 170202659

About 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde

4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde (PubChem CID 170202659) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde
• PubChem CID: 170202659
• Molecular Formula: C20H19F3N8O2
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.16
• IUPAC Name: 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde
• SMILES: CNc1nc(NCc2ccc(Oc3cnc(C(F)(F)F)nc3)nc2)nc2c1N(C=O)CCC2
• InChI: InChI=1S/C20H19F3N8O2/c1-24-17-16-14(3-2-6-31(16)11-32)29-19(30-17)28-8-12-4-5-15(25-7-12)33-13-9-26-18(27-10-13)20(21,22)23/h4-5,7,9-11H,2-3,6,8H2,1H3,(H2,24,28,29,30)
• InChIKey: IVWCYVYRVZULCW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 118.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde?

The IUPAC name of 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde (CID 170202659) is 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde.

What is the SMILES notation for 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde?

The canonical SMILES for 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde is CNc1nc(NCc2ccc(Oc3cnc(C(F)(F)F)nc3)nc2)nc2c1N(C=O)CCC2.

What is the InChIKey of 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde?

The InChIKey is IVWCYVYRVZULCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-24-17-16-14(3-2-6-31(16)11-32)29-19(30-17)28-8-12-4-5-15(25-7-12)33-13-9-26-18(27-10-13)20(21,22)23/h4-5,7,9-11H,2-3,6,8H2,1H3,(H2,24,28,29,30).

What are the key properties of 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde?

4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde has a molecular weight of 460.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 170202659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).