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

C16H15FN4O3 — CID 143787848

IUPACN-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESC=C(F)/C=C(\C(=C)OC)c1cc(NC(=O)c2cc(C)on2)ncn1
InChIInChI=1S/C16H15FN4O3/c1-9(17)5-12(11(3)23-4)13-7-15(19-8-18-13)20-16(22)14-6-10(2)24-21-14/h5-8H,1,3H2,2,4H3,(H,18,19,20,22)/b12-5+
InChIKeyDETRJLRUDFJSOQ-LFYBBSHMSA-N
MW330.32 g/mol
LogP3.05
Rot. Bonds6

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

N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 143787848) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID143787848
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC NameN-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESC=C(F)/C=C(\C(=C)OC)c1cc(NC(=O)c2cc(C)on2)ncn1
InChIInChI=1S/C16H15FN4O3/c1-9(17)5-12(11(3)23-4)13-7-15(19-8-18-13)20-16(22)14-6-10(2)24-21-14/h5-8H,1,3H2,2,4H3,(H,18,19,20,22)/b12-5+
InChIKeyDETRJLRUDFJSOQ-LFYBBSHMSA-N
XLogP3.05
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.05
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 N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 143787848) is N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is C=C(F)/C=C(\C(=C)OC)c1cc(NC(=O)c2cc(C)on2)ncn1.
What is the InChIKey of N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is DETRJLRUDFJSOQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H15FN4O3/c1-9(17)5-12(11(3)23-4)13-7-15(19-8-18-13)20-16(22)14-6-10(2)24-21-14/h5-8H,1,3H2,2,4H3,(H,18,19,20,22)/b12-5+.
What are the key properties of N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 330.32 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3Z)-5-fluoro-2-methoxyhexa-1,3,5-trien-3-yl]pyrimidin-4-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 143787848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).