3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C17H27F3N4O3 — CID 91584154

IUPAC3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCCCCCNc1nc(NC2CC(CO)C(O)C2O)c(C)c(C(F)(F)F)n1
InChIInChI=1S/C17H27F3N4O3/c1-3-4-5-6-21-16-23-14(17(18,19)20)9(2)15(24-16)22-11-7-10(8-25)12(26)13(11)27/h10-13,25-27H,3-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyQVXIJGLHOFQOKO-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.92
Rot. Bonds8

About 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 91584154) has the molecular formula C17H27F3N4O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID91584154
Molecular FormulaC17H27F3N4O3
Molecular Weight392.42 g/mol
Exact Mass392.20
IUPAC Name3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCCCCCNc1nc(NC2CC(CO)C(O)C2O)c(C)c(C(F)(F)F)n1
InChIInChI=1S/C17H27F3N4O3/c1-3-4-5-6-21-16-23-14(17(18,19)20)9(2)15(24-16)22-11-7-10(8-25)12(26)13(11)27/h10-13,25-27H,3-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyQVXIJGLHOFQOKO-UHFFFAOYSA-N
XLogP1.92
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 91584154) is 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is CCCCCNc1nc(NC2CC(CO)C(O)C2O)c(C)c(C(F)(F)F)n1.
What is the InChIKey of 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is QVXIJGLHOFQOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O3/c1-3-4-5-6-21-16-23-14(17(18,19)20)9(2)15(24-16)22-11-7-10(8-25)12(26)13(11)27/h10-13,25-27H,3-8H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 392.42 g/mol, XLogP of 1.92, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[[5-methyl-2-(pentylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 91584154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).