2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol

C14H21F3N2O3 — CID 171556854

IUPAC2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol
SMILESCC(C)C1OCCC(O)C1O.Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H16O3.C6H5F3N2/c1-5(2)8-7(10)6(9)3-4-11-8;1-4-10-3-2-5(11-4)6(7,8)9/h5-10H,3-4H2,1-2H3;2-3H,1H3
InChIKeyRKVACGPPUXSKEA-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.96
Rot. Bonds1

About 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol

2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol (PubChem CID 171556854) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol
PubChem CID171556854
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol
SMILESCC(C)C1OCCC(O)C1O.Cc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H16O3.C6H5F3N2/c1-5(2)8-7(10)6(9)3-4-11-8;1-4-10-3-2-5(11-4)6(7,8)9/h5-10H,3-4H2,1-2H3;2-3H,1H3
InChIKeyRKVACGPPUXSKEA-UHFFFAOYSA-N
XLogP1.96
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol?
The IUPAC name of 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol (CID 171556854) is 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol is CC(C)C1OCCC(O)C1O.Cc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol?
The InChIKey is RKVACGPPUXSKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3.C6H5F3N2/c1-5(2)8-7(10)6(9)3-4-11-8;1-4-10-3-2-5(11-4)6(7,8)9/h5-10H,3-4H2,1-2H3;2-3H,1H3.
What are the key properties of 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol?
2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol has a molecular weight of 322.33 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol is sourced from PubChem (CID 171556854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).