5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine

C25H29N5O3 — CID 110252522

About 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine

5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine (PubChem CID 110252522) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine
• PubChem CID: 110252522
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine
• SMILES: COc1cc2c(cc1CN1CCCC(c3cc(-c4cnc(N)nc4)cc(C)n3)C1)OCCO2
• InChI: InChI=1S/C25H29N5O3/c1-16-8-18(20-12-27-25(26)28-13-20)9-21(29-16)17-4-3-5-30(14-17)15-19-10-23-24(11-22(19)31-2)33-7-6-32-23/h8-13,17H,3-7,14-15H2,1-2H3,(H2,26,27,28)
• InChIKey: UPKVTIYWEFJYIR-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 95.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine?

The IUPAC name of 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine (CID 110252522) is 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine is COc1cc2c(cc1CN1CCCC(c3cc(-c4cnc(N)nc4)cc(C)n3)C1)OCCO2.

What is the InChIKey of 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine?

The InChIKey is UPKVTIYWEFJYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16-8-18(20-12-27-25(26)28-13-20)9-21(29-16)17-4-3-5-30(14-17)15-19-10-23-24(11-22(19)31-2)33-7-6-32-23/h8-13,17H,3-7,14-15H2,1-2H3,(H2,26,27,28).

What are the key properties of 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine?

5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine has a molecular weight of 447.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 110252522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).