3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one

C30H36N6O — CID 154632881

About 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one

3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one (PubChem CID 154632881) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one
• PubChem CID: 154632881
• Molecular Formula: C30H36N6O
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.30
• IUPAC Name: 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one
• SMILES: Cn1c(NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
• InChI: InChI=1S/C30H36N6O/c1-36-28(37)21-27(22-15-19-31-20-16-22)35-30(36)33-18-10-4-2-3-9-17-32-29-23-11-5-7-13-25(23)34-26-14-8-6-12-24(26)29/h5,7,11,13,15-16,19-21H,2-4,6,8-10,12,14,17-18H2,1H3,(H,32,34)(H,33,35)
• InChIKey: LPTPYXDNJGZBRM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	5.74
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 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one?

The IUPAC name of 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one (CID 154632881) is 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one.

What is the SMILES notation for 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one?

The canonical SMILES for 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one is Cn1c(NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O.

What is the InChIKey of 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one?

The InChIKey is LPTPYXDNJGZBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O/c1-36-28(37)21-27(22-15-19-31-20-16-22)35-30(36)33-18-10-4-2-3-9-17-32-29-23-11-5-7-13-25(23)34-26-14-8-6-12-24(26)29/h5,7,11,13,15-16,19-21H,2-4,6,8-10,12,14,17-18H2,1H3,(H,32,34)(H,33,35).

What are the key properties of 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one?

3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one has a molecular weight of 496.66 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-pyridin-4-yl-2-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]pyrimidin-4-one is sourced from PubChem (CID 154632881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).