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

C21H19ClFN3O3 — CID 134290803

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc3c(cc2C)COC3)nc1=O
InChIInChI=1S/C21H19ClFN3O3/c1-12-5-14-10-29-11-15(14)7-18(12)24-21-25-20(27)19(28-2)9-26(21)8-13-3-4-17(23)16(22)6-13/h3-7,9H,8,10-11H2,1-2H3,(H,24,25,27)
InChIKeyIJWMTXPQDBEBSI-UHFFFAOYSA-N
MW415.85 g/mol
LogP4.17
Rot. Bonds5

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one (PubChem CID 134290803) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one
PubChem CID134290803
Molecular FormulaC21H19ClFN3O3
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc3c(cc2C)COC3)nc1=O
InChIInChI=1S/C21H19ClFN3O3/c1-12-5-14-10-29-11-15(14)7-18(12)24-21-25-20(27)19(28-2)9-26(21)8-13-3-4-17(23)16(22)6-13/h3-7,9H,8,10-11H2,1-2H3,(H,24,25,27)
InChIKeyIJWMTXPQDBEBSI-UHFFFAOYSA-N
XLogP4.17
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.17
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-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one (CID 134290803) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc3c(cc2C)COC3)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one?
The InChIKey is IJWMTXPQDBEBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c1-12-5-14-10-29-11-15(14)7-18(12)24-21-25-20(27)19(28-2)9-26(21)8-13-3-4-17(23)16(22)6-13/h3-7,9H,8,10-11H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one has a molecular weight of 415.85 g/mol, XLogP of 4.17, 5 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-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).