N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide

C21H19ClFN5O2 — CID 126069835

IUPACN-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2cccc(Oc3nc(Cl)ncc3F)c2)cc1C
InChIInChI=1S/C21H19ClFN5O2/c1-13-6-7-16(8-14(13)2)24-12-19(29)28-26-10-15-4-3-5-17(9-15)30-20-18(23)11-25-21(22)27-20/h3-11,24H,12H2,1-2H3,(H,28,29)/b26-10+
InChIKeyLAOUTJWEVBDOOY-NSKAYECMSA-N
MW427.87 g/mol
LogP4.24
Rot. Bonds7

About N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide

N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide (PubChem CID 126069835) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
PubChem CID126069835
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC NameN-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2cccc(Oc3nc(Cl)ncc3F)c2)cc1C
InChIInChI=1S/C21H19ClFN5O2/c1-13-6-7-16(8-14(13)2)24-12-19(29)28-26-10-15-4-3-5-17(9-15)30-20-18(23)11-25-21(22)27-20/h3-11,24H,12H2,1-2H3,(H,28,29)/b26-10+
InChIKeyLAOUTJWEVBDOOY-NSKAYECMSA-N
XLogP4.24
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide?
The IUPAC name of N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide (CID 126069835) is N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide.
What is the SMILES notation for N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide?
The canonical SMILES for N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide is Cc1ccc(NCC(=O)N/N=C/c2cccc(Oc3nc(Cl)ncc3F)c2)cc1C.
What is the InChIKey of N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide?
The InChIKey is LAOUTJWEVBDOOY-NSKAYECMSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-13-6-7-16(8-14(13)2)24-12-19(29)28-26-10-15-4-3-5-17(9-15)30-20-18(23)11-25-21(22)27-20/h3-11,24H,12H2,1-2H3,(H,28,29)/b26-10+.
What are the key properties of N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide?
N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide has a molecular weight of 427.87 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide is sourced from PubChem (CID 126069835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).