(2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol

C18H23FN4O — CID 143244920

IUPAC(2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol
SMILESC=C/C(F)=C(C(\O)=C/C)/c1nc(C)c(C=C)c(N2CCNCC2)n1
InChIInChI=1S/C18H23FN4O/c1-5-13-12(4)21-17(16(14(19)6-2)15(24)7-3)22-18(13)23-10-8-20-9-11-23/h5-7,20,24H,1-2,8-11H2,3-4H3/b15-7+,16-14-
InChIKeyMQDPROVTOBCHNK-ASTBXTISSA-N
MW330.41 g/mol
LogP3.17
Rot. Bonds5

About (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol

(2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol (PubChem CID 143244920) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol
PubChem CID143244920
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol
SMILESC=C/C(F)=C(C(\O)=C/C)/c1nc(C)c(C=C)c(N2CCNCC2)n1
InChIInChI=1S/C18H23FN4O/c1-5-13-12(4)21-17(16(14(19)6-2)15(24)7-3)22-18(13)23-10-8-20-9-11-23/h5-7,20,24H,1-2,8-11H2,3-4H3/b15-7+,16-14-
InChIKeyMQDPROVTOBCHNK-ASTBXTISSA-N
XLogP3.17
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol?
The IUPAC name of (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol (CID 143244920) is (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol is C=C/C(F)=C(C(\O)=C/C)/c1nc(C)c(C=C)c(N2CCNCC2)n1.
What is the InChIKey of (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol?
The InChIKey is MQDPROVTOBCHNK-ASTBXTISSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-5-13-12(4)21-17(16(14(19)6-2)15(24)7-3)22-18(13)23-10-8-20-9-11-23/h5-7,20,24H,1-2,8-11H2,3-4H3/b15-7+,16-14-.
What are the key properties of (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol?
(2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol has a molecular weight of 330.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(5-ethenyl-4-methyl-6-piperazin-1-ylpyrimidin-2-yl)-5-fluorohepta-2,4,6-trien-3-ol is sourced from PubChem (CID 143244920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).