2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

C25H31FN6O3 — CID 143207821

IUPAC2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCCN(CNCCO)c1ccc(C2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C25H31FN6O3/c1-3-31(17-28-10-12-33)19-6-4-18(5-7-19)23-16-32(11-13-35-23)25-29-22(14-24(34)30(25)2)20-8-9-27-15-21(20)26/h4-9,14-15,23,28,33H,3,10-13,16-17H2,1-2H3
InChIKeyLFILMIHOHYTRDL-UHFFFAOYSA-N
MW482.56 g/mol
LogP1.92
Rot. Bonds9

About 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 143207821) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID143207821
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Name2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCCN(CNCCO)c1ccc(C2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C25H31FN6O3/c1-3-31(17-28-10-12-33)19-6-4-18(5-7-19)23-16-32(11-13-35-23)25-29-22(14-24(34)30(25)2)20-8-9-27-15-21(20)26/h4-9,14-15,23,28,33H,3,10-13,16-17H2,1-2H3
InChIKeyLFILMIHOHYTRDL-UHFFFAOYSA-N
XLogP1.92
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 143207821) is 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is CCN(CNCCO)c1ccc(C2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1.
What is the InChIKey of 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is LFILMIHOHYTRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-3-31(17-28-10-12-33)19-6-4-18(5-7-19)23-16-32(11-13-35-23)25-29-22(14-24(34)30(25)2)20-8-9-27-15-21(20)26/h4-9,14-15,23,28,33H,3,10-13,16-17H2,1-2H3.
What are the key properties of 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 482.56 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 143207821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).