3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine

C22H27N4O3P — CID 90656365

About 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine

3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine (PubChem CID 90656365) has the molecular formula C22H27N4O3P and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine
• PubChem CID: 90656365
• Molecular Formula: C22H27N4O3P
• Molecular Weight: 426.46 g/mol
• Exact Mass: 426.18
• IUPAC Name: 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine
• SMILES: CCOP(=O)(CC)Nc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
• InChI: InChI=1S/C22H27N4O3P/c1-5-29-30(27,6-2)26-19-13-17(12-11-16(19)3)25-22-14-20(23-15-24-22)18-9-7-8-10-21(18)28-4/h7-15H,5-6H2,1-4H3,(H,26,27)(H,23,24,25)
• InChIKey: PHEKZJHSQCVART-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.46
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine?

The IUPAC name of 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine (CID 90656365) is 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine.

What is the SMILES notation for 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine?

The canonical SMILES for 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine is CCOP(=O)(CC)Nc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C.

What is the InChIKey of 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine?

The InChIKey is PHEKZJHSQCVART-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N4O3P/c1-5-29-30(27,6-2)26-19-13-17(12-11-16(19)3)25-22-14-20(23-15-24-22)18-9-7-8-10-21(18)28-4/h7-15H,5-6H2,1-4H3,(H,26,27)(H,23,24,25).

What are the key properties of 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine?

3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine has a molecular weight of 426.46 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 90656365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).