1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol

C9H12F3N3O3 — CID 171873020

IUPAC1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol
SMILESNc1ncc(C(O)C(O)CCO)c(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O3/c10-9(11,12)7-4(3-14-8(13)15-7)6(18)5(17)1-2-16/h3,5-6,16-18H,1-2H2,(H2,13,14,15)
InChIKeyOSCLYTCVQCZLQD-UHFFFAOYSA-N
MW267.21 g/mol
LogP-0.15
Rot. Bonds4

About 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol

1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol (PubChem CID 171873020) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol
PubChem CID171873020
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol
SMILESNc1ncc(C(O)C(O)CCO)c(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O3/c10-9(11,12)7-4(3-14-8(13)15-7)6(18)5(17)1-2-16/h3,5-6,16-18H,1-2H2,(H2,13,14,15)
InChIKeyOSCLYTCVQCZLQD-UHFFFAOYSA-N
XLogP-0.15
TPSA112.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171881977
3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]propan-1-ol
CID 10704193
1-(2-amino-4-methylpyrimidin-5-yl)propane-1,2,3-triol
CID 170817665
3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-yn-1-ol
CID 169485542
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
CID 171873895
1-(2-fluoro-5-methyl-4-pyridinyl)butane-1,2,4-triol
CID 171873399
4-amino-1-(2-amino-4-methylpyrimidin-5-yl)butane-1,2-diol
CID 171881061
1-(6-amino-5-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171871936
1-(5-amino-6-chloropyrazin-2-yl)butane-1,2,4-triol
CID 171872100
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 71463633
1-[2-(trifluoromethyl)-3-pyridinyl]propane-1,2,3-triol
CID 170818245
1-(5,6-diamino-2-methyl-3-pyridinyl)butane-1,2,4-triol
CID 171872435

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol?
The IUPAC name of 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol (CID 171873020) is 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol?
The canonical SMILES for 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol is Nc1ncc(C(O)C(O)CCO)c(C(F)(F)F)n1.
What is the InChIKey of 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol?
The InChIKey is OSCLYTCVQCZLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c10-9(11,12)7-4(3-14-8(13)15-7)6(18)5(17)1-2-16/h3,5-6,16-18H,1-2H2,(H2,13,14,15).
What are the key properties of 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol?
1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol has a molecular weight of 267.21 g/mol, XLogP of -0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2,4-triol is sourced from PubChem (CID 171873020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).