5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one

C24H17ClF3N7O4 — CID 163989139

IUPAC5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(C(C)(F)F)ncn(Cc3c(C)nc(COc4ncccn4)[nH]c3=O)c2=O)c1F
InChIInChI=1S/C24H17ClF3N7O4/c1-12-14(21(36)34-17(33-12)10-38-23-30-5-4-6-31-23)9-35-11-32-20(24(2,27)28)19(22(35)37)39-16-8-13(25)7-15(29-3)18(16)26/h4-8,11H,9-10H2,1-2H3,(H,33,34,36)
InChIKeyTZAJQUJJXAJJCF-UHFFFAOYSA-N
MW559.89 g/mol
LogP4.30
Rot. Bonds8

About 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one

5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one (PubChem CID 163989139) has the molecular formula C24H17ClF3N7O4 and a molecular weight of 559.89 g/mol. Its IUPAC name is 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one
PubChem CID163989139
Molecular FormulaC24H17ClF3N7O4
Molecular Weight559.89 g/mol
Exact Mass559.10
IUPAC Name5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(C(C)(F)F)ncn(Cc3c(C)nc(COc4ncccn4)[nH]c3=O)c2=O)c1F
InChIInChI=1S/C24H17ClF3N7O4/c1-12-14(21(36)34-17(33-12)10-38-23-30-5-4-6-31-23)9-35-11-32-20(24(2,27)28)19(22(35)37)39-16-8-13(25)7-15(29-3)18(16)26/h4-8,11H,9-10H2,1-2H3,(H,33,34,36)
InChIKeyTZAJQUJJXAJJCF-UHFFFAOYSA-N
XLogP4.30
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.89
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one (CID 163989139) is 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one is [C-]#[N+]c1cc(Cl)cc(Oc2c(C(C)(F)F)ncn(Cc3c(C)nc(COc4ncccn4)[nH]c3=O)c2=O)c1F.
What is the InChIKey of 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one?
The InChIKey is TZAJQUJJXAJJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N7O4/c1-12-14(21(36)34-17(33-12)10-38-23-30-5-4-6-31-23)9-35-11-32-20(24(2,27)28)19(22(35)37)39-16-8-13(25)7-15(29-3)18(16)26/h4-8,11H,9-10H2,1-2H3,(H,33,34,36).
What are the key properties of 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one?
5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one has a molecular weight of 559.89 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-fluoro-3-isocyanophenoxy)-6-(1,1-difluoroethyl)-3-[[4-methyl-6-oxo-2-(pyrimidin-2-yloxymethyl)-1H-pyrimidin-5-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 163989139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).