3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one

C26H26FN5O — CID 70346783

IUPAC3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one
SMILESNC(CNCCn1cnc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O)Cc1ccccc1
InChIInChI=1S/C26H26FN5O/c27-22-8-6-20(7-9-22)24-25(21-10-12-29-13-11-21)31-18-32(26(24)33)15-14-30-17-23(28)16-19-4-2-1-3-5-19/h1-13,18,23,30H,14-17,28H2
InChIKeyKCTZIXNQYDBWBN-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.27
Rot. Bonds9

About 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one

3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 70346783) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one
PubChem CID70346783
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one
SMILESNC(CNCCn1cnc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O)Cc1ccccc1
InChIInChI=1S/C26H26FN5O/c27-22-8-6-20(7-9-22)24-25(21-10-12-29-13-11-21)31-18-32(26(24)33)15-14-30-17-23(28)16-19-4-2-1-3-5-19/h1-13,18,23,30H,14-17,28H2
InChIKeyKCTZIXNQYDBWBN-UHFFFAOYSA-N
XLogP3.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one (CID 70346783) is 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one is NC(CNCCn1cnc(-c2ccncc2)c(-c2ccc(F)cc2)c1=O)Cc1ccccc1.
What is the InChIKey of 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is KCTZIXNQYDBWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c27-22-8-6-20(7-9-22)24-25(21-10-12-29-13-11-21)31-18-32(26(24)33)15-14-30-17-23(28)16-19-4-2-1-3-5-19/h1-13,18,23,30H,14-17,28H2.
What are the key properties of 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one?
3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 443.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-3-phenylpropyl)amino]ethyl]-5-(4-fluorophenyl)-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 70346783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).