1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one

C20H18F6N4O2 — CID 134291789

IUPAC1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one
SMILESC/C(F)=C\C(=C/C(F)=C/F)Cn1cc(F)c(=O)nc1Nc1cc(C)c(OC(F)F)nc1C
InChIInChI=1S/C20H18F6N4O2/c1-10-4-16(12(3)27-18(10)32-19(25)26)28-20-29-17(31)15(24)9-30(20)8-13(5-11(2)22)6-14(23)7-21/h4-7,9,19H,8H2,1-3H3,(H,28,29,31)/b11-5+,13-6+,14-7-
InChIKeyGFPXBXGRMJIYAD-PMEOMGOPSA-N
MW460.38 g/mol
LogP5.32
Rot. Bonds8

About 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one

1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one (PubChem CID 134291789) has the molecular formula C20H18F6N4O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one
PubChem CID134291789
Molecular FormulaC20H18F6N4O2
Molecular Weight460.38 g/mol
Exact Mass460.13
IUPAC Name1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one
SMILESC/C(F)=C\C(=C/C(F)=C/F)Cn1cc(F)c(=O)nc1Nc1cc(C)c(OC(F)F)nc1C
InChIInChI=1S/C20H18F6N4O2/c1-10-4-16(12(3)27-18(10)32-19(25)26)28-20-29-17(31)15(24)9-30(20)8-13(5-11(2)22)6-14(23)7-21/h4-7,9,19H,8H2,1-3H3,(H,28,29,31)/b11-5+,13-6+,14-7-
InChIKeyGFPXBXGRMJIYAD-PMEOMGOPSA-N
XLogP5.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one?
The IUPAC name of 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one (CID 134291789) is 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one is C/C(F)=C\C(=C/C(F)=C/F)Cn1cc(F)c(=O)nc1Nc1cc(C)c(OC(F)F)nc1C.
What is the InChIKey of 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one?
The InChIKey is GFPXBXGRMJIYAD-PMEOMGOPSA-N. The full InChI is InChI=1S/C20H18F6N4O2/c1-10-4-16(12(3)27-18(10)32-19(25)26)28-20-29-17(31)15(24)9-30(20)8-13(5-11(2)22)6-14(23)7-21/h4-7,9,19H,8H2,1-3H3,(H,28,29,31)/b11-5+,13-6+,14-7-.
What are the key properties of 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one?
1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one has a molecular weight of 460.38 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-4,5-difluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]-2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134291789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).