5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one

C17H13F5N4O2 — CID 145121080

IUPAC5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one
SMILESCc1ccc(Oc2c(C(F)(F)C(F)(F)F)nc(-c3ccn[nH]3)[nH]c2=O)cc1C
InChIInChI=1S/C17H13F5N4O2/c1-8-3-4-10(7-9(8)2)28-12-13(16(18,19)17(20,21)22)24-14(25-15(12)27)11-5-6-23-26-11/h3-7H,1-2H3,(H,23,26)(H,24,25,27)
InChIKeySATJIPVQGKCTEX-UHFFFAOYSA-N
MW400.31 g/mol
LogP4.22
Rot. Bonds4

About 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one

5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one (PubChem CID 145121080) has the molecular formula C17H13F5N4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one
PubChem CID145121080
Molecular FormulaC17H13F5N4O2
Molecular Weight400.31 g/mol
Exact Mass400.10
IUPAC Name5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one
SMILESCc1ccc(Oc2c(C(F)(F)C(F)(F)F)nc(-c3ccn[nH]3)[nH]c2=O)cc1C
InChIInChI=1S/C17H13F5N4O2/c1-8-3-4-10(7-9(8)2)28-12-13(16(18,19)17(20,21)22)24-14(25-15(12)27)11-5-6-23-26-11/h3-7H,1-2H3,(H,23,26)(H,24,25,27)
InChIKeySATJIPVQGKCTEX-UHFFFAOYSA-N
XLogP4.22
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one (CID 145121080) is 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one is Cc1ccc(Oc2c(C(F)(F)C(F)(F)F)nc(-c3ccn[nH]3)[nH]c2=O)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one?
The InChIKey is SATJIPVQGKCTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O2/c1-8-3-4-10(7-9(8)2)28-12-13(16(18,19)17(20,21)22)24-14(25-15(12)27)11-5-6-23-26-11/h3-7H,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one?
5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one has a molecular weight of 400.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-2-(1H-pyrazol-5-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 145121080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).