N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide

C19H20ClN7O — CID 59200672

IUPACN-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide
SMILESCC(=O)NCCCNc1ncccc1-c1ncnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H20ClN7O/c1-13(28)21-9-4-10-23-17-16(7-3-8-22-17)18-24-12-25-19(27-18)26-15-6-2-5-14(20)11-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,28)(H,22,23)(H,24,25,26,27)
InChIKeyBEKGNVNRBWCCHD-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.27
Rot. Bonds8

About N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide

N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide (PubChem CID 59200672) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide
PubChem CID59200672
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC NameN-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide
SMILESCC(=O)NCCCNc1ncccc1-c1ncnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H20ClN7O/c1-13(28)21-9-4-10-23-17-16(7-3-8-22-17)18-24-12-25-19(27-18)26-15-6-2-5-14(20)11-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,28)(H,22,23)(H,24,25,26,27)
InChIKeyBEKGNVNRBWCCHD-UHFFFAOYSA-N
XLogP3.27
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.27
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 N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide (CID 59200672) is N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide is CC(=O)NCCCNc1ncccc1-c1ncnc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide?
The InChIKey is BEKGNVNRBWCCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-13(28)21-9-4-10-23-17-16(7-3-8-22-17)18-24-12-25-19(27-18)26-15-6-2-5-14(20)11-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,28)(H,22,23)(H,24,25,26,27).
What are the key properties of N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide?
N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide has a molecular weight of 397.87 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[4-(3-chloroanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]propyl]acetamide is sourced from PubChem (CID 59200672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).