2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one

C16H15Cl2N7O — CID 135509558

IUPAC2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(-c2ccccc2)c(CCCNc2nc(Cl)nc(Cl)n2)c(=O)[nH]1
InChIInChI=1S/C16H15Cl2N7O/c17-13-23-14(18)25-16(24-13)20-8-4-7-10-11(9-5-2-1-3-6-9)21-15(19)22-12(10)26/h1-3,5-6H,4,7-8H2,(H3,19,21,22,26)(H,20,23,24,25)
InChIKeyJSIXYTIGROTHMV-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.56
Rot. Bonds6

About 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one

2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135509558) has the molecular formula C16H15Cl2N7O and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135509558
Molecular FormulaC16H15Cl2N7O
Molecular Weight392.25 g/mol
Exact Mass391.07
IUPAC Name2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one
SMILESNc1nc(-c2ccccc2)c(CCCNc2nc(Cl)nc(Cl)n2)c(=O)[nH]1
InChIInChI=1S/C16H15Cl2N7O/c17-13-23-14(18)25-16(24-13)20-8-4-7-10-11(9-5-2-1-3-6-9)21-15(19)22-12(10)26/h1-3,5-6H,4,7-8H2,(H3,19,21,22,26)(H,20,23,24,25)
InChIKeyJSIXYTIGROTHMV-UHFFFAOYSA-N
XLogP2.56
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one (CID 135509558) is 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one is Nc1nc(-c2ccccc2)c(CCCNc2nc(Cl)nc(Cl)n2)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is JSIXYTIGROTHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N7O/c17-13-23-14(18)25-16(24-13)20-8-4-7-10-11(9-5-2-1-3-6-9)21-15(19)22-12(10)26/h1-3,5-6H,4,7-8H2,(H3,19,21,22,26)(H,20,23,24,25).
What are the key properties of 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one?
2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 392.25 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135509558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).