2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C25H23N5O3 — CID 4304258

IUPAC2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)NN=Cc2c(O)ccc3ccccc23)nc(NCc2ccccc2)n1
InChIInChI=1S/C25H23N5O3/c1-17-13-24(29-25(28-17)26-14-18-7-3-2-4-8-18)33-16-23(32)30-27-15-21-20-10-6-5-9-19(20)11-12-22(21)31/h2-13,15,31H,14,16H2,1H3,(H,30,32)(H,26,28,29)
InChIKeyBLPCQANUEBJHBR-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.79
Rot. Bonds8

About 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 4304258) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID4304258
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)NN=Cc2c(O)ccc3ccccc23)nc(NCc2ccccc2)n1
InChIInChI=1S/C25H23N5O3/c1-17-13-24(29-25(28-17)26-14-18-7-3-2-4-8-18)33-16-23(32)30-27-15-21-20-10-6-5-9-19(20)11-12-22(21)31/h2-13,15,31H,14,16H2,1H3,(H,30,32)(H,26,28,29)
InChIKeyBLPCQANUEBJHBR-UHFFFAOYSA-N
XLogP3.79
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135479490
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 136750606
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 135491092
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 136794200
2-(2,3-dimethylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 957917
2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135837461
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
2-(4-fluorophenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137054697
1-[(Z)-[(4-methyl-6-phenylpyrimidin-2-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 136767772
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135588897
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135738463

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 4304258) is 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is Cc1cc(OCC(=O)NN=Cc2c(O)ccc3ccccc23)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is BLPCQANUEBJHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-17-13-24(29-25(28-17)26-14-18-7-3-2-4-8-18)33-16-23(32)30-27-15-21-20-10-6-5-9-19(20)11-12-22(21)31/h2-13,15,31H,14,16H2,1H3,(H,30,32)(H,26,28,29).
What are the key properties of 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 441.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxy-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 4304258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).