3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione

C14H10ClF2N3O2 — CID 18731618

IUPAC3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione
SMILESC#Cc1cc(=O)n(-c2nc(C)c(Cl)cc2C)c(=O)n1C(F)F
InChIInChI=1S/C14H10ClF2N3O2/c1-4-9-6-11(21)20(14(22)19(9)13(16)17)12-7(2)5-10(15)8(3)18-12/h1,5-6,13H,2-3H3
InChIKeyMMAOQQNHAHDANA-UHFFFAOYSA-N
MW325.70 g/mol
LogP2.04
Rot. Bonds2

About 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione

3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione (PubChem CID 18731618) has the molecular formula C14H10ClF2N3O2 and a molecular weight of 325.70 g/mol. Its IUPAC name is 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione
PubChem CID18731618
Molecular FormulaC14H10ClF2N3O2
Molecular Weight325.70 g/mol
Exact Mass325.04
IUPAC Name3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione
SMILESC#Cc1cc(=O)n(-c2nc(C)c(Cl)cc2C)c(=O)n1C(F)F
InChIInChI=1S/C14H10ClF2N3O2/c1-4-9-6-11(21)20(14(22)19(9)13(16)17)12-7(2)5-10(15)8(3)18-12/h1,5-6,13H,2-3H3
InChIKeyMMAOQQNHAHDANA-UHFFFAOYSA-N
XLogP2.04
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.70
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione?
The IUPAC name of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione (CID 18731618) is 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione?
The canonical SMILES for 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione is C#Cc1cc(=O)n(-c2nc(C)c(Cl)cc2C)c(=O)n1C(F)F.
What is the InChIKey of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione?
The InChIKey is MMAOQQNHAHDANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N3O2/c1-4-9-6-11(21)20(14(22)19(9)13(16)17)12-7(2)5-10(15)8(3)18-12/h1,5-6,13H,2-3H3.
What are the key properties of 3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione?
3-(5-chloro-3,6-dimethyl-2-pyridinyl)-1-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione has a molecular weight of 325.70 g/mol, XLogP of 2.04, 2 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-(difluoromethyl)-6-ethynylpyrimidine-2,4-dione is sourced from PubChem (CID 18731618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).