1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one

C18H18ClN5O2 — CID 57254422

IUPAC1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one
SMILESO=c1nc(NCCOCc2ccccc2)ncn1Cc1ncccc1Cl
InChIInChI=1S/C18H18ClN5O2/c19-15-7-4-8-20-16(15)11-24-13-22-17(23-18(24)25)21-9-10-26-12-14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,21,23,25)
InChIKeyVPQLVESTCYBLAN-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.36
Rot. Bonds8

About 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one

1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one (PubChem CID 57254422) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one
PubChem CID57254422
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one
SMILESO=c1nc(NCCOCc2ccccc2)ncn1Cc1ncccc1Cl
InChIInChI=1S/C18H18ClN5O2/c19-15-7-4-8-20-16(15)11-24-13-22-17(23-18(24)25)21-9-10-26-12-14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,21,23,25)
InChIKeyVPQLVESTCYBLAN-UHFFFAOYSA-N
XLogP2.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one?
The IUPAC name of 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one (CID 57254422) is 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one.
What is the SMILES notation for 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one?
The canonical SMILES for 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one is O=c1nc(NCCOCc2ccccc2)ncn1Cc1ncccc1Cl.
What is the InChIKey of 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one?
The InChIKey is VPQLVESTCYBLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c19-15-7-4-8-20-16(15)11-24-13-22-17(23-18(24)25)21-9-10-26-12-14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,21,23,25).
What are the key properties of 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one?
1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one has a molecular weight of 371.83 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-pyridinyl)methyl]-4-(2-phenylmethoxyethylamino)-1,3,5-triazin-2-one is sourced from PubChem (CID 57254422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).