5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one

C20H17F2N3O3 — CID 134290350

IUPAC5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one
SMILESCc1cc2c(cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)cc1)OCCO2
InChIInChI=1S/C20H17F2N3O3/c1-12-8-17-18(28-7-6-27-17)9-16(12)23-20-24-19(26)15(22)11-25(20)10-13-2-4-14(21)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24,26)
InChIKeyFGSAXHKXWOTCEV-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.39
Rot. Bonds4

About 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one

5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one (PubChem CID 134290350) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one
PubChem CID134290350
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one
SMILESCc1cc2c(cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)cc1)OCCO2
InChIInChI=1S/C20H17F2N3O3/c1-12-8-17-18(28-7-6-27-17)9-16(12)23-20-24-19(26)15(22)11-25(20)10-13-2-4-14(21)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24,26)
InChIKeyFGSAXHKXWOTCEV-UHFFFAOYSA-N
XLogP3.39
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one?
The IUPAC name of 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one (CID 134290350) is 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one is Cc1cc2c(cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)cc1)OCCO2.
What is the InChIKey of 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one?
The InChIKey is FGSAXHKXWOTCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-12-8-17-18(28-7-6-27-17)9-16(12)23-20-24-19(26)15(22)11-25(20)10-13-2-4-14(21)5-3-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24,26).
What are the key properties of 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one?
5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one has a molecular weight of 385.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(4-fluorophenyl)methyl]-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).