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

C22H22ClF2N3O3 — CID 145173757

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
SMILESCC.Cc1cc2c(cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(Cl)c1)OCCO2
InChIInChI=1S/C20H16ClF2N3O3.C2H6/c1-11-6-17-18(29-5-4-28-17)8-16(11)24-20-25-19(27)15(23)10-26(20)9-12-2-3-14(22)13(21)7-12;1-2/h2-3,6-8,10H,4-5,9H2,1H3,(H,24,25,27);1-2H3
InChIKeyXUPJDGSPZIAODD-UHFFFAOYSA-N
MW449.89 g/mol
LogP5.07
Rot. Bonds4

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane (PubChem CID 145173757) has the molecular formula C22H22ClF2N3O3 and a molecular weight of 449.89 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
PubChem CID145173757
Molecular FormulaC22H22ClF2N3O3
Molecular Weight449.89 g/mol
Exact Mass449.13
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
SMILESCC.Cc1cc2c(cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(Cl)c1)OCCO2
InChIInChI=1S/C20H16ClF2N3O3.C2H6/c1-11-6-17-18(29-5-4-28-17)8-16(11)24-20-25-19(27)15(23)10-26(20)9-12-2-3-14(22)13(21)7-12;1-2/h2-3,6-8,10H,4-5,9H2,1H3,(H,24,25,27);1-2H3
InChIKeyXUPJDGSPZIAODD-UHFFFAOYSA-N
XLogP5.07
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane (CID 145173757) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane is CC.Cc1cc2c(cc1Nc1nc(=O)c(F)cn1Cc1ccc(F)c(Cl)c1)OCCO2.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane?
The InChIKey is XUPJDGSPZIAODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O3.C2H6/c1-11-6-17-18(29-5-4-28-17)8-16(11)24-20-25-19(27)15(23)10-26(20)9-12-2-3-14(22)13(21)7-12;1-2/h2-3,6-8,10H,4-5,9H2,1H3,(H,24,25,27);1-2H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane?
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane has a molecular weight of 449.89 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane is sourced from PubChem (CID 145173757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).