1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one

C22H18F3N3O — CID 158199491

IUPAC1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one
SMILESCC1=Cc2cc(Nc3nc(=O)c(F)cn3Cc3cc(F)cc(F)c3)c(C)cc2C1
InChIInChI=1S/C22H18F3N3O/c1-12-3-15-5-13(2)20(8-16(15)4-12)26-22-27-21(29)19(25)11-28(22)10-14-6-17(23)9-18(24)7-14/h4-9,11H,3,10H2,1-2H3,(H,26,27,29)
InChIKeyGATIBHLOWBQRPD-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.72
Rot. Bonds4

About 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one

1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one (PubChem CID 158199491) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one
PubChem CID158199491
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one
SMILESCC1=Cc2cc(Nc3nc(=O)c(F)cn3Cc3cc(F)cc(F)c3)c(C)cc2C1
InChIInChI=1S/C22H18F3N3O/c1-12-3-15-5-13(2)20(8-16(15)4-12)26-22-27-21(29)19(25)11-28(22)10-14-6-17(23)9-18(24)7-14/h4-9,11H,3,10H2,1-2H3,(H,26,27,29)
InChIKeyGATIBHLOWBQRPD-UHFFFAOYSA-N
XLogP4.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one (CID 158199491) is 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one is CC1=Cc2cc(Nc3nc(=O)c(F)cn3Cc3cc(F)cc(F)c3)c(C)cc2C1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one?
The InChIKey is GATIBHLOWBQRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c1-12-3-15-5-13(2)20(8-16(15)4-12)26-22-27-21(29)19(25)11-28(22)10-14-6-17(23)9-18(24)7-14/h4-9,11H,3,10H2,1-2H3,(H,26,27,29).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one has a molecular weight of 397.40 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-2-[(2,6-dimethyl-1H-inden-5-yl)amino]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 158199491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).