N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine

C23H23F2N5O3 — CID 87798031

About N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine

N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (PubChem CID 87798031) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine.

Molecular Properties

• Compound Name: N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
• PubChem CID: 87798031
• Molecular Formula: C23H23F2N5O3
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
• SMILES: Cc1cc(F)ccc1-c1nc(NCC2OCCO2)nc2c1CNC[N+]2([O-])c1ccccc1F
• InChI: InChI=1S/C23H23F2N5O3/c1-14-10-15(24)6-7-16(14)21-17-11-26-13-30(31,19-5-3-2-4-18(19)25)22(17)29-23(28-21)27-12-20-32-8-9-33-20/h2-7,10,20,26H,8-9,11-13H2,1H3,(H,27,28,29)
• InChIKey: MOHZZJNKWAGPCZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 91.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?

The IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine (CID 87798031) is N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine.

What is the SMILES notation for N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?

The canonical SMILES for N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine is Cc1cc(F)ccc1-c1nc(NCC2OCCO2)nc2c1CNC[N+]2([O-])c1ccccc1F.

What is the InChIKey of N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?

The InChIKey is MOHZZJNKWAGPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-14-10-15(24)6-7-16(14)21-17-11-26-13-30(31,19-5-3-2-4-18(19)25)22(17)29-23(28-21)27-12-20-32-8-9-33-20/h2-7,10,20,26H,8-9,11-13H2,1H3,(H,27,28,29).

What are the key properties of N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine?

N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine has a molecular weight of 455.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine is sourced from PubChem (CID 87798031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).