3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione

C15H14ClF4N3O2 — CID 18717318

IUPAC3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)c(C)nc1-n1c(=O)cc(C(F)(F)C(C)(F)F)n(C)c1=O
InChIInChI=1S/C15H14ClF4N3O2/c1-7-5-9(16)8(2)21-12(7)23-11(24)6-10(22(4)13(23)25)15(19,20)14(3,17)18/h5-6H,1-4H3
InChIKeyMHDBYTBUZLEZED-UHFFFAOYSA-N
MW379.74 g/mol
LogP2.95
Rot. Bonds3

About 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione

3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione (PubChem CID 18717318) has the molecular formula C15H14ClF4N3O2 and a molecular weight of 379.74 g/mol. Its IUPAC name is 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione
PubChem CID18717318
Molecular FormulaC15H14ClF4N3O2
Molecular Weight379.74 g/mol
Exact Mass379.07
IUPAC Name3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)c(C)nc1-n1c(=O)cc(C(F)(F)C(C)(F)F)n(C)c1=O
InChIInChI=1S/C15H14ClF4N3O2/c1-7-5-9(16)8(2)21-12(7)23-11(24)6-10(22(4)13(23)25)15(19,20)14(3,17)18/h5-6H,1-4H3
InChIKeyMHDBYTBUZLEZED-UHFFFAOYSA-N
XLogP2.95
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.74
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione (CID 18717318) is 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione is Cc1cc(Cl)c(C)nc1-n1c(=O)cc(C(F)(F)C(C)(F)F)n(C)c1=O.
What is the InChIKey of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione?
The InChIKey is MHDBYTBUZLEZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF4N3O2/c1-7-5-9(16)8(2)21-12(7)23-11(24)6-10(22(4)13(23)25)15(19,20)14(3,17)18/h5-6H,1-4H3.
What are the key properties of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione?
3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione has a molecular weight of 379.74 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-methyl-6-(1,1,2,2-tetrafluoropropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18717318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).