5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine

C21H21FN4O3 — CID 76759396

IUPAC5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine
SMILESCOc1ccc(C=NOc2ncc(F)c(N(C)Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C21H21FN4O3/c1-26(14-16-6-10-18(28-3)11-7-16)20-19(22)13-23-21(25-20)29-24-12-15-4-8-17(27-2)9-5-15/h4-13H,14H2,1-3H3
InChIKeyGGDTVJXXWNXCJW-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.68
Rot. Bonds8

About 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine

5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine (PubChem CID 76759396) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine
PubChem CID76759396
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine
SMILESCOc1ccc(C=NOc2ncc(F)c(N(C)Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C21H21FN4O3/c1-26(14-16-6-10-18(28-3)11-7-16)20-19(22)13-23-21(25-20)29-24-12-15-4-8-17(27-2)9-5-15/h4-13H,14H2,1-3H3
InChIKeyGGDTVJXXWNXCJW-UHFFFAOYSA-N
XLogP3.68
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(E)-(4-methoxyphenyl)methylideneamino]oxypyrimidin-4-amine
CID 58318914
N'-[5-fluoro-2-[(4-methoxyphenyl)methylideneamino]oxypyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 76759378
1,1-dimethoxy-N,N-dimethylmethanamine;5-fluoro-2-[(4-methoxyphenyl)methylideneamino]oxypyrimidin-4-amine;N'-[5-fluoro-2-[(4-methoxyphenyl)methylideneamino]oxypyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 158897062
N'-[2-[(4-chlorophenyl)methylideneamino]oxy-5-fluoropyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 76759401
2-N-[(4-methoxyphenyl)methyl]-2-N,5-dimethylpyridine-2,3-diamine
CID 66277992
5-bromo-N-[(4-methoxyphenyl)methyl]-N,3-dimethylpyridin-2-amine
CID 112697433
N-[(4-methoxyphenyl)methyl]-N,5,6-trimethylpyrimidin-4-amine
CID 165435267
3-[2-(2-hydroxyethoxy)-4,8-bis[(4-methoxyphenyl)methyl-methylamino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-1-ol
CID 20691593
N-methoxy-1-(4-methoxyphenyl)methanimine
CID 520640
(E)-1-(4-methoxyphenyl)-N-phenoxymethanimine
CID 11790929
5-amino-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81447512
5-fluoro-2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidine
CID 70990513

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine (CID 76759396) is 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine is COc1ccc(C=NOc2ncc(F)c(N(C)Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine?
The InChIKey is GGDTVJXXWNXCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-26(14-16-6-10-18(28-3)11-7-16)20-19(22)13-23-21(25-20)29-24-12-15-4-8-17(27-2)9-5-15/h4-13H,14H2,1-3H3.
What are the key properties of 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine?
5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine has a molecular weight of 396.42 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(4-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methylideneamino]oxy-N-methylpyrimidin-4-amine is sourced from PubChem (CID 76759396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).