3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione

C14H14ClF2N3O2 — CID 18731630

IUPAC3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
SMILESCc1cc(C)c(-n2c(=O)cc(C(C)(F)F)n(C)c2=O)nc1Cl
InChIInChI=1S/C14H14ClF2N3O2/c1-7-5-8(2)12(18-11(7)15)20-10(21)6-9(14(3,16)17)19(4)13(20)22/h5-6H,1-4H3
InChIKeyJBAYIBMFHFAIMH-UHFFFAOYSA-N
MW329.73 g/mol
LogP2.31
Rot. Bonds2

About 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione

3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione (PubChem CID 18731630) has the molecular formula C14H14ClF2N3O2 and a molecular weight of 329.73 g/mol. Its IUPAC name is 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
PubChem CID18731630
Molecular FormulaC14H14ClF2N3O2
Molecular Weight329.73 g/mol
Exact Mass329.07
IUPAC Name3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione
SMILESCc1cc(C)c(-n2c(=O)cc(C(C)(F)F)n(C)c2=O)nc1Cl
InChIInChI=1S/C14H14ClF2N3O2/c1-7-5-8(2)12(18-11(7)15)20-10(21)6-9(14(3,16)17)19(4)13(20)22/h5-6H,1-4H3
InChIKeyJBAYIBMFHFAIMH-UHFFFAOYSA-N
XLogP2.31
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione (CID 18731630) is 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione is Cc1cc(C)c(-n2c(=O)cc(C(C)(F)F)n(C)c2=O)nc1Cl.
What is the InChIKey of 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione?
The InChIKey is JBAYIBMFHFAIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O2/c1-7-5-8(2)12(18-11(7)15)20-10(21)6-9(14(3,16)17)19(4)13(20)22/h5-6H,1-4H3.
What are the key properties of 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione?
3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione has a molecular weight of 329.73 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,5-dimethyl-2-pyridinyl)-6-(1,1-difluoroethyl)-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 18731630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).