N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide

C15H19N5O3 — CID 177376293

IUPACN-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1
InChIInChI=1S/C15H19N5O3/c1-10(21)17-6-5-16-9-12-8-14(23)20-15(19-12)18-11-3-2-4-13(22)7-11/h2-4,7-8,16,22H,5-6,9H2,1H3,(H,17,21)(H2,18,19,20,23)
InChIKeyXBJYNQHCOIYQTA-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.44
Rot. Bonds7

About N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide

N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide (PubChem CID 177376293) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide
PubChem CID177376293
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC NameN-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1
InChIInChI=1S/C15H19N5O3/c1-10(21)17-6-5-16-9-12-8-14(23)20-15(19-12)18-11-3-2-4-13(22)7-11/h2-4,7-8,16,22H,5-6,9H2,1H3,(H,17,21)(H2,18,19,20,23)
InChIKeyXBJYNQHCOIYQTA-UHFFFAOYSA-N
XLogP0.44
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.44
H-Bond Donors ≤ 55
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 N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide (CID 177376293) is N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(=O)[nH]c(Nc2cccc(O)c2)n1.
What is the InChIKey of N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide?
The InChIKey is XBJYNQHCOIYQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-10(21)17-6-5-16-9-12-8-14(23)20-15(19-12)18-11-3-2-4-13(22)7-11/h2-4,7-8,16,22H,5-6,9H2,1H3,(H,17,21)(H2,18,19,20,23).
What are the key properties of N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide?
N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide has a molecular weight of 317.35 g/mol, XLogP of 0.44, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide is sourced from PubChem (CID 177376293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).