6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C26H25F3N4O5 — CID 66685772

About 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66685772) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 66685772
• Molecular Formula: C26H25F3N4O5
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.18
• IUPAC Name: 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: COn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCCO3)CC2
• InChI: InChI=1S/C26H25F3N4O5/c1-15(16-3-6-18(7-4-16)26(27,28)29)30-25-31-20-9-10-32(14-19(20)24(35)33(25)36-2)23(34)17-5-8-21-22(13-17)38-12-11-37-21/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,31)
• InChIKey: KPRNHGCGHVUBMU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66685772) is 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(NC(C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCCO3)CC2.

What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is KPRNHGCGHVUBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-15(16-3-6-18(7-4-16)26(27,28)29)30-25-31-20-9-10-32(14-19(20)24(35)33(25)36-2)23(34)17-5-8-21-22(13-17)38-12-11-37-21/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,31).

What are the key properties of 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 530.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66685772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).