6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine

C25H25N4O2P — CID 86580064

IUPAC6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine
SMILESCCOP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)c1ccccc1
InChIInChI=1S/C25H25N4O2P/c1-2-31-32(30,23-12-4-3-5-13-23)17-19-8-6-11-22(14-19)29-25-16-24(27-18-28-25)20-9-7-10-21(26)15-20/h3-16,18H,2,17,26H2,1H3,(H,27,28,29)
InChIKeyHSGUPAGFYAWDAY-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.61
Rot. Bonds8

About 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine

6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine (PubChem CID 86580064) has the molecular formula C25H25N4O2P and a molecular weight of 444.48 g/mol. Its IUPAC name is 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine
PubChem CID86580064
Molecular FormulaC25H25N4O2P
Molecular Weight444.48 g/mol
Exact Mass444.17
IUPAC Name6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine
SMILESCCOP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)c1ccccc1
InChIInChI=1S/C25H25N4O2P/c1-2-31-32(30,23-12-4-3-5-13-23)17-19-8-6-11-22(14-19)29-25-16-24(27-18-28-25)20-9-7-10-21(26)15-20/h3-16,18H,2,17,26H2,1H3,(H,27,28,29)
InChIKeyHSGUPAGFYAWDAY-UHFFFAOYSA-N
XLogP5.61
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine (CID 86580064) is 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine is CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)c1ccccc1.
What is the InChIKey of 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine?
The InChIKey is HSGUPAGFYAWDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N4O2P/c1-2-31-32(30,23-12-4-3-5-13-23)17-19-8-6-11-22(14-19)29-25-16-24(27-18-28-25)20-9-7-10-21(26)15-20/h3-16,18H,2,17,26H2,1H3,(H,27,28,29).
What are the key properties of 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine?
6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine has a molecular weight of 444.48 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-N-[3-[[ethoxy(phenyl)phosphoryl]methyl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 86580064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).