1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C23H25N5O2 — CID 117093882

IUPAC1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(Nc2ccc(Oc3ccccc3)cc2)ncn1
InChIInChI=1S/C23H25N5O2/c29-23-8-4-14-28(23)15-5-13-24-21-16-22(26-17-25-21)27-18-9-11-20(12-10-18)30-19-6-2-1-3-7-19/h1-3,6-7,9-12,16-17H,4-5,8,13-15H2,(H2,24,25,26,27)
InChIKeySPWYJJIYXJEFIE-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.44
Rot. Bonds9

About 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117093882) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117093882
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1cc(Nc2ccc(Oc3ccccc3)cc2)ncn1
InChIInChI=1S/C23H25N5O2/c29-23-8-4-14-28(23)15-5-13-24-21-16-22(26-17-25-21)27-18-9-11-20(12-10-18)30-19-6-2-1-3-7-19/h1-3,6-7,9-12,16-17H,4-5,8,13-15H2,(H2,24,25,26,27)
InChIKeySPWYJJIYXJEFIE-UHFFFAOYSA-N
XLogP4.44
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112863830
1-[3-[[6-[2-(2-chloroanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 11517174
1-[3-[[6-[2-(2-iodoanilino)imidazol-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 70878541
1-[3-[[2-amino-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117081350
1-[3-[[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117091420
1-[2-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]ethyl]piperidin-2-one
CID 131945132
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-4-carboxamide
CID 117094373
2-[3-(2-oxopyrrolidin-1-yl)propylamino]quinoline-4-carboxamide
CID 117089388
1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211904

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 117093882) is 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1cc(Nc2ccc(Oc3ccccc3)cc2)ncn1.
What is the InChIKey of 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is SPWYJJIYXJEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c29-23-8-4-14-28(23)15-5-13-24-21-16-22(26-17-25-21)27-18-9-11-20(12-10-18)30-19-6-2-1-3-7-19/h1-3,6-7,9-12,16-17H,4-5,8,13-15H2,(H2,24,25,26,27).
What are the key properties of 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 403.49 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117093882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).