5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine

C9H7F7N2O2 — CID 23264522

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine
SMILESCOc1ncc(C(F)(F)C(F)(F)C(F)(F)F)c(OC)n1
InChIInChI=1S/C9H7F7N2O2/c1-19-5-4(3-17-6(18-5)20-2)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3
InChIKeyUMSHFJBGHRSJRP-UHFFFAOYSA-N
MW308.15 g/mol
LogP2.78
Rot. Bonds4

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine

5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine (PubChem CID 23264522) has the molecular formula C9H7F7N2O2 and a molecular weight of 308.15 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine
PubChem CID23264522
Molecular FormulaC9H7F7N2O2
Molecular Weight308.15 g/mol
Exact Mass308.04
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine
SMILESCOc1ncc(C(F)(F)C(F)(F)C(F)(F)F)c(OC)n1
InChIInChI=1S/C9H7F7N2O2/c1-19-5-4(3-17-6(18-5)20-2)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3
InChIKeyUMSHFJBGHRSJRP-UHFFFAOYSA-N
XLogP2.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Dimethoxy-5-(nonafluorobutyl)pyrimidine
CID 125484246
2-Chloro-5-(2-fluoroethyl)-4-methoxypyrimidine
CID 57396909
2,4-Dimethoxy-5-(3-methylbut-2-enyl)pyrimidine
CID 121222316
2,4-Dimethoxy-5-(trifluoromethyl)pyrimidine
CID 21732778
2,4-Diethoxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
CID 86220862
3-(2,4-Dimethoxypyrimidin-5-yl)-2,2,4,4-tetramethylpentan-3-ol
CID 146163918
5-(2-Fluoroethyl)-2,4-dimethoxypyrimidine
CID 91619481
4-Methoxy-5-(trifluoromethyl)pyrimidine
CID 100024360
4,6-Dimethoxy-5-(pentafluoroethyl)pyrimidine
CID 118484811
2-(Difluoromethyl)-5-ethyl-4-methoxypyrimidine
CID 121355359
2-Pentoxy-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282353
4-Methoxy-5-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 164907832

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine (CID 23264522) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine is COc1ncc(C(F)(F)C(F)(F)C(F)(F)F)c(OC)n1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine?
The InChIKey is UMSHFJBGHRSJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F7N2O2/c1-19-5-4(3-17-6(18-5)20-2)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine has a molecular weight of 308.15 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-2,4-dimethoxypyrimidine is sourced from PubChem (CID 23264522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).