1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol

C8H11F3N4O3 — CID 174786419

IUPAC1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol
SMILESCC(O)C(O)Oc1nc(N)nc(N)c1C(F)(F)F
InChIInChI=1S/C8H11F3N4O3/c1-2(16)6(17)18-5-3(8(9,10)11)4(12)14-7(13)15-5/h2,6,16-17H,1H3,(H4,12,13,14,15)
InChIKeyNRABZUOQPXQRHL-UHFFFAOYSA-N
MW268.19 g/mol
LogP-0.26
Rot. Bonds3

About 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol

1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol (PubChem CID 174786419) has the molecular formula C8H11F3N4O3 and a molecular weight of 268.19 g/mol. Its IUPAC name is 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol
PubChem CID174786419
Molecular FormulaC8H11F3N4O3
Molecular Weight268.19 g/mol
Exact Mass268.08
IUPAC Name1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol
SMILESCC(O)C(O)Oc1nc(N)nc(N)c1C(F)(F)F
InChIInChI=1S/C8H11F3N4O3/c1-2(16)6(17)18-5-3(8(9,10)11)4(12)14-7(13)15-5/h2,6,16-17H,1H3,(H4,12,13,14,15)
InChIKeyNRABZUOQPXQRHL-UHFFFAOYSA-N
XLogP-0.26
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol?
The IUPAC name of 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol (CID 174786419) is 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol.
What is the SMILES notation for 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol?
The canonical SMILES for 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol is CC(O)C(O)Oc1nc(N)nc(N)c1C(F)(F)F.
What is the InChIKey of 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol?
The InChIKey is NRABZUOQPXQRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O3/c1-2(16)6(17)18-5-3(8(9,10)11)4(12)14-7(13)15-5/h2,6,16-17H,1H3,(H4,12,13,14,15).
What are the key properties of 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol?
1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol has a molecular weight of 268.19 g/mol, XLogP of -0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]oxypropane-1,2-diol is sourced from PubChem (CID 174786419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).