5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine

C14H14F6N4O — CID 175703209

IUPAC5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine
SMILESCOc1nc(C)nc(C)c1CN1C=C(F)C(C(F)(F)C(F)(F)F)=NC1
InChIInChI=1S/C14H14F6N4O/c1-7-9(12(25-3)23-8(2)22-7)4-24-5-10(15)11(21-6-24)13(16,17)14(18,19)20/h5H,4,6H2,1-3H3
InChIKeyHQSHTPYRZLMNSX-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.32
Rot. Bonds4

About 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine

5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine (PubChem CID 175703209) has the molecular formula C14H14F6N4O and a molecular weight of 368.28 g/mol. Its IUPAC name is 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine
PubChem CID175703209
Molecular FormulaC14H14F6N4O
Molecular Weight368.28 g/mol
Exact Mass368.11
IUPAC Name5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine
SMILESCOc1nc(C)nc(C)c1CN1C=C(F)C(C(F)(F)C(F)(F)F)=NC1
InChIInChI=1S/C14H14F6N4O/c1-7-9(12(25-3)23-8(2)22-7)4-24-5-10(15)11(21-6-24)13(16,17)14(18,19)20/h5H,4,6H2,1-3H3
InChIKeyHQSHTPYRZLMNSX-UHFFFAOYSA-N
XLogP3.32
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.32
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 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine?
The IUPAC name of 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine (CID 175703209) is 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine.
What is the SMILES notation for 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine?
The canonical SMILES for 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine is COc1nc(C)nc(C)c1CN1C=C(F)C(C(F)(F)C(F)(F)F)=NC1.
What is the InChIKey of 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine?
The InChIKey is HQSHTPYRZLMNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N4O/c1-7-9(12(25-3)23-8(2)22-7)4-24-5-10(15)11(21-6-24)13(16,17)14(18,19)20/h5H,4,6H2,1-3H3.
What are the key properties of 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine?
5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine has a molecular weight of 368.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-2H-pyrimidin-1-yl]methyl]-4-methoxy-2,6-dimethylpyrimidine is sourced from PubChem (CID 175703209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).