5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide

C17H17FN4O3 — CID 143787809

IUPAC5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESC=C(F)/C=C(\C(=C)OC)c1cc(NC(=O)c2cc(CC)on2)ncn1
InChIInChI=1S/C17H17FN4O3/c1-5-12-7-15(22-25-12)17(23)21-16-8-14(19-9-20-16)13(6-10(2)18)11(3)24-4/h6-9H,2-3,5H2,1,4H3,(H,19,20,21,23)/b13-6+
InChIKeyARXOSEXSANYORO-AWNIVKPZSA-N
MW344.35 g/mol
LogP3.31
Rot. Bonds7

About 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide

5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide (PubChem CID 143787809) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide
PubChem CID143787809
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide
SMILESC=C(F)/C=C(\C(=C)OC)c1cc(NC(=O)c2cc(CC)on2)ncn1
InChIInChI=1S/C17H17FN4O3/c1-5-12-7-15(22-25-12)17(23)21-16-8-14(19-9-20-16)13(6-10(2)18)11(3)24-4/h6-9H,2-3,5H2,1,4H3,(H,19,20,21,23)/b13-6+
InChIKeyARXOSEXSANYORO-AWNIVKPZSA-N
XLogP3.31
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide (CID 143787809) is 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide is C=C(F)/C=C(\C(=C)OC)c1cc(NC(=O)c2cc(CC)on2)ncn1.
What is the InChIKey of 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is ARXOSEXSANYORO-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-5-12-7-15(22-25-12)17(23)21-16-8-14(19-9-20-16)13(6-10(2)18)11(3)24-4/h6-9H,2-3,5H2,1,4H3,(H,19,20,21,23)/b13-6+.
What are the key properties of 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide?
5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 143787809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).