2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine

C15H20ClF3N2O3 — CID 76795199

IUPAC2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine
SMILESCC(Oc1nc(Cl)ncc1C(F)(F)F)C(C)(C)OC1CCCCO1
InChIInChI=1S/C15H20ClF3N2O3/c1-9(14(2,3)24-11-6-4-5-7-22-11)23-12-10(15(17,18)19)8-20-13(16)21-12/h8-9,11H,4-7H2,1-3H3
InChIKeyLIPLGVYNDCOBIJ-UHFFFAOYSA-N
MW368.78 g/mol
LogP4.24
Rot. Bonds5

About 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine

2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine (PubChem CID 76795199) has the molecular formula C15H20ClF3N2O3 and a molecular weight of 368.78 g/mol. Its IUPAC name is 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine
PubChem CID76795199
Molecular FormulaC15H20ClF3N2O3
Molecular Weight368.78 g/mol
Exact Mass368.11
IUPAC Name2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine
SMILESCC(Oc1nc(Cl)ncc1C(F)(F)F)C(C)(C)OC1CCCCO1
InChIInChI=1S/C15H20ClF3N2O3/c1-9(14(2,3)24-11-6-4-5-7-22-11)23-12-10(15(17,18)19)8-20-13(16)21-12/h8-9,11H,4-7H2,1-3H3
InChIKeyLIPLGVYNDCOBIJ-UHFFFAOYSA-N
XLogP4.24
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine (CID 76795199) is 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine is CC(Oc1nc(Cl)ncc1C(F)(F)F)C(C)(C)OC1CCCCO1.
What is the InChIKey of 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine?
The InChIKey is LIPLGVYNDCOBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2O3/c1-9(14(2,3)24-11-6-4-5-7-22-11)23-12-10(15(17,18)19)8-20-13(16)21-12/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine?
2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine has a molecular weight of 368.78 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-methyl-3-(oxan-2-yloxy)butan-2-yl]oxy-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 76795199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).