4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine

C24H23FN4OS — CID 144744975

IUPAC4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine
SMILESC#CC/C=c1/c(-c2cc(Cc3nccs3)ccc2F)ncn/c1=C/CN1CCOCC1
InChIInChI=1S/C24H23FN4OS/c1-2-3-4-19-22(7-9-29-10-12-30-13-11-29)27-17-28-24(19)20-15-18(5-6-21(20)25)16-23-26-8-14-31-23/h1,4-8,14-15,17H,3,9-13,16H2/b19-4+,22-7+
InChIKeyYMYGXHIPVONQAM-IOXUUJRESA-N
MW434.54 g/mol
LogP2.25
Rot. Bonds6

About 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine

4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine (PubChem CID 144744975) has the molecular formula C24H23FN4OS and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine.

Molecular Properties

Compound Name4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine
PubChem CID144744975
Molecular FormulaC24H23FN4OS
Molecular Weight434.54 g/mol
Exact Mass434.16
IUPAC Name4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine
SMILESC#CC/C=c1/c(-c2cc(Cc3nccs3)ccc2F)ncn/c1=C/CN1CCOCC1
InChIInChI=1S/C24H23FN4OS/c1-2-3-4-19-22(7-9-29-10-12-30-13-11-29)27-17-28-24(19)20-15-18(5-6-21(20)25)16-23-26-8-14-31-23/h1,4-8,14-15,17H,3,9-13,16H2/b19-4+,22-7+
InChIKeyYMYGXHIPVONQAM-IOXUUJRESA-N
XLogP2.25
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine?
The IUPAC name of 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine (CID 144744975) is 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine.
What is the SMILES notation for 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine?
The canonical SMILES for 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine is C#CC/C=c1/c(-c2cc(Cc3nccs3)ccc2F)ncn/c1=C/CN1CCOCC1.
What is the InChIKey of 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine?
The InChIKey is YMYGXHIPVONQAM-IOXUUJRESA-N. The full InChI is InChI=1S/C24H23FN4OS/c1-2-3-4-19-22(7-9-29-10-12-30-13-11-29)27-17-28-24(19)20-15-18(5-6-21(20)25)16-23-26-8-14-31-23/h1,4-8,14-15,17H,3,9-13,16H2/b19-4+,22-7+.
What are the key properties of 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine?
4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine has a molecular weight of 434.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(5E)-5-but-3-ynylidene-6-[2-fluoro-5-(1,3-thiazol-2-ylmethyl)phenyl]pyrimidin-4-ylidene]ethyl]morpholine is sourced from PubChem (CID 144744975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).