5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one

C20H13F6N5O3 — CID 163805981

IUPAC5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one
SMILES[C-]#[N+]c1cc(Oc2c(C(F)(F)C(F)F)ncn(Cc3cnc(C)[nH]c3=O)c2=O)cc(C(F)F)c1
InChIInChI=1S/C20H13F6N5O3/c1-9-28-6-11(17(32)30-9)7-31-8-29-15(20(25,26)19(23)24)14(18(31)33)34-13-4-10(16(21)22)3-12(5-13)27-2/h3-6,8,16,19H,7H2,1H3,(H,28,30,32)
InChIKeyNJCBMDOFCFGNFJ-UHFFFAOYSA-N
MW485.34 g/mol
LogP4.32
Rot. Bonds7

About 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one

5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one (PubChem CID 163805981) has the molecular formula C20H13F6N5O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one
PubChem CID163805981
Molecular FormulaC20H13F6N5O3
Molecular Weight485.34 g/mol
Exact Mass485.09
IUPAC Name5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one
SMILES[C-]#[N+]c1cc(Oc2c(C(F)(F)C(F)F)ncn(Cc3cnc(C)[nH]c3=O)c2=O)cc(C(F)F)c1
InChIInChI=1S/C20H13F6N5O3/c1-9-28-6-11(17(32)30-9)7-31-8-29-15(20(25,26)19(23)24)14(18(31)33)34-13-4-10(16(21)22)3-12(5-13)27-2/h3-6,8,16,19H,7H2,1H3,(H,28,30,32)
InChIKeyNJCBMDOFCFGNFJ-UHFFFAOYSA-N
XLogP4.32
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one (CID 163805981) is 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one is [C-]#[N+]c1cc(Oc2c(C(F)(F)C(F)F)ncn(Cc3cnc(C)[nH]c3=O)c2=O)cc(C(F)F)c1.
What is the InChIKey of 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one?
The InChIKey is NJCBMDOFCFGNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5O3/c1-9-28-6-11(17(32)30-9)7-31-8-29-15(20(25,26)19(23)24)14(18(31)33)34-13-4-10(16(21)22)3-12(5-13)27-2/h3-6,8,16,19H,7H2,1H3,(H,28,30,32).
What are the key properties of 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one?
5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one has a molecular weight of 485.34 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-5-isocyanophenoxy]-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-6-(1,1,2,2-tetrafluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 163805981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).