4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide

C21H18FN5O2 — CID 58073024

IUPAC4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)O)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H18FN5O2/c1-3-18-16(7-4-13-5-9-19(23)24-11-13)20(26-12-25-18)14-6-8-15(17(22)10-14)21(28)27(2)29/h5-6,8-12,29H,3H2,1-2H3,(H2,23,24)
InChIKeyXNROJVKOPNURFQ-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.68
Rot. Bonds3

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide (PubChem CID 58073024) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide
PubChem CID58073024
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide
SMILESCCc1ncnc(-c2ccc(C(=O)N(C)O)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H18FN5O2/c1-3-18-16(7-4-13-5-9-19(23)24-11-13)20(26-12-25-18)14-6-8-15(17(22)10-14)21(28)27(2)29/h5-6,8-12,29H,3H2,1-2H3,(H2,23,24)
InChIKeyXNROJVKOPNURFQ-UHFFFAOYSA-N
XLogP2.68
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide?
The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide (CID 58073024) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide.
What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide?
The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide is CCc1ncnc(-c2ccc(C(=O)N(C)O)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide?
The InChIKey is XNROJVKOPNURFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-3-18-16(7-4-13-5-9-19(23)24-11-13)20(26-12-25-18)14-6-8-15(17(22)10-14)21(28)27(2)29/h5-6,8-12,29H,3H2,1-2H3,(H2,23,24).
What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide?
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide has a molecular weight of 391.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-hydroxy-N-methylbenzamide is sourced from PubChem (CID 58073024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).