3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C21H19F4N3O4 — CID 153426095

IUPAC3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCOc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C
InChIInChI=1S/C21H19F4N3O4/c1-4-8-31-19-15(6-5-7-26-19)32-16-10-14(13(22)9-12(16)2)28-18(29)11-17(21(23,24)25)27(3)20(28)30/h5-7,9-11H,4,8H2,1-3H3
InChIKeyPNUSWGDNSNLDHQ-UHFFFAOYSA-N
MW453.39 g/mol
LogP3.98
Rot. Bonds6

About 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 153426095) has the molecular formula C21H19F4N3O4 and a molecular weight of 453.39 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID153426095
Molecular FormulaC21H19F4N3O4
Molecular Weight453.39 g/mol
Exact Mass453.13
IUPAC Name3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCOc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C
InChIInChI=1S/C21H19F4N3O4/c1-4-8-31-19-15(6-5-7-26-19)32-16-10-14(13(22)9-12(16)2)28-18(29)11-17(21(23,24)25)27(3)20(28)30/h5-7,9-11H,4,8H2,1-3H3
InChIKeyPNUSWGDNSNLDHQ-UHFFFAOYSA-N
XLogP3.98
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 153426095) is 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCCOc1ncccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is PNUSWGDNSNLDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O4/c1-4-8-31-19-15(6-5-7-26-19)32-16-10-14(13(22)9-12(16)2)28-18(29)11-17(21(23,24)25)27(3)20(28)30/h5-7,9-11H,4,8H2,1-3H3.
What are the key properties of 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 453.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 153426095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).