1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one

C22H21F2N3O3 — CID 134290941

IUPAC1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc3c(cc2C)OCCC3)nc1=O
InChIInChI=1S/C22H21F2N3O3/c1-13-6-19-15(4-3-5-30-19)9-18(13)25-22-26-21(28)20(29-2)12-27(22)11-14-7-16(23)10-17(24)8-14/h6-10,12H,3-5,11H2,1-2H3,(H,25,26,28)
InChIKeySLFGSWNTEIZKMA-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.96
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one (PubChem CID 134290941) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one
PubChem CID134290941
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc3c(cc2C)OCCC3)nc1=O
InChIInChI=1S/C22H21F2N3O3/c1-13-6-19-15(4-3-5-30-19)9-18(13)25-22-26-21(28)20(29-2)12-27(22)11-14-7-16(23)10-17(24)8-14/h6-10,12H,3-5,11H2,1-2H3,(H,25,26,28)
InChIKeySLFGSWNTEIZKMA-UHFFFAOYSA-N
XLogP3.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one (CID 134290941) is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc3c(cc2C)OCCC3)nc1=O.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one?
The InChIKey is SLFGSWNTEIZKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-13-6-19-15(4-3-5-30-19)9-18(13)25-22-26-21(28)20(29-2)12-27(22)11-14-7-16(23)10-17(24)8-14/h6-10,12H,3-5,11H2,1-2H3,(H,25,26,28).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one has a molecular weight of 413.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).