4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine

C9H7ClF6N2O — CID 87552747

IUPAC4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine
SMILESCc1c(Cl)ncnc1OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H7ClF6N2O/c1-4-5(10)17-3-18-6(4)19-2-8(12,13)7(11)9(14,15)16/h3,7H,2H2,1H3
InChIKeyHQIYLXZBXGMRHD-UHFFFAOYSA-N
MW308.61 g/mol
LogP3.35
Rot. Bonds4

About 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine

4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine (PubChem CID 87552747) has the molecular formula C9H7ClF6N2O and a molecular weight of 308.61 g/mol. Its IUPAC name is 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine
PubChem CID87552747
Molecular FormulaC9H7ClF6N2O
Molecular Weight308.61 g/mol
Exact Mass308.02
IUPAC Name4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine
SMILESCc1c(Cl)ncnc1OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C9H7ClF6N2O/c1-4-5(10)17-3-18-6(4)19-2-8(12,13)7(11)9(14,15)16/h3,7H,2H2,1H3
InChIKeyHQIYLXZBXGMRHD-UHFFFAOYSA-N
XLogP3.35
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.61
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine 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-Bis(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 118498160
2-Methoxy-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282354
2-[(2-Methylpropan-2-yl)oxy]-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282357
2-Propan-2-yloxy-4-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidine
CID 140282358
4,6-Diethoxy-5-methylpyrimidine
CID 60096139
4-Chloro-6-[2,2-bis(trifluoromethyl)propoxy]pyrimidine
CID 17979083
4-Chloro-5-fluoro-6-methoxypyrimidine
CID 18736671
4-Chloro-6-(2,2,2-trifluoroethoxy)pyrimidine
CID 21478866
4-(2-Butynyloxy)-5-fluoro-6-chloropyrimidine
CID 22599717
5-Methyl-4-(2,2,2-trifluoroethoxy)pyrimidine
CID 23198178
4-Fluoro-6-methoxy-5-(trifluoromethyl)pyrimidine
CID 58439251
4-Chloro-5-fluoro-6-(2-pentynyloxy)pyrimidine
CID 59341120

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine?
The IUPAC name of 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine (CID 87552747) is 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine.
What is the SMILES notation for 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine?
The canonical SMILES for 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine is Cc1c(Cl)ncnc1OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine?
The InChIKey is HQIYLXZBXGMRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF6N2O/c1-4-5(10)17-3-18-6(4)19-2-8(12,13)7(11)9(14,15)16/h3,7H,2H2,1H3.
What are the key properties of 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine?
4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine has a molecular weight of 308.61 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,2,3,4,4,4-hexafluorobutoxy)-5-methylpyrimidine is sourced from PubChem (CID 87552747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).