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

C21H19ClFN3O4 — CID 134290295

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc3c(cc2C)OCCO3)nc1=O
InChIInChI=1S/C21H19ClFN3O4/c1-12-7-17-18(30-6-5-29-17)9-16(12)24-21-25-20(27)19(28-2)11-26(21)10-13-3-4-15(23)14(22)8-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,24,25,27)
InChIKeyJMYHSBATFIAQJJ-UHFFFAOYSA-N
MW431.85 g/mol
LogP3.92
Rot. Bonds5

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one (PubChem CID 134290295) has the molecular formula C21H19ClFN3O4 and a molecular weight of 431.85 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one
PubChem CID134290295
Molecular FormulaC21H19ClFN3O4
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc3c(cc2C)OCCO3)nc1=O
InChIInChI=1S/C21H19ClFN3O4/c1-12-7-17-18(30-6-5-29-17)9-16(12)24-21-25-20(27)19(28-2)11-26(21)10-13-3-4-15(23)14(22)8-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,24,25,27)
InChIKeyJMYHSBATFIAQJJ-UHFFFAOYSA-N
XLogP3.92
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one (CID 134290295) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc3c(cc2C)OCCO3)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one?
The InChIKey is JMYHSBATFIAQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4/c1-12-7-17-18(30-6-5-29-17)9-16(12)24-21-25-20(27)19(28-2)11-26(21)10-13-3-4-15(23)14(22)8-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one has a molecular weight of 431.85 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).