4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

C12H13F3N4O4 — CID 167221611

IUPAC4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)7-1-8(19-9(2-16)18-7)17-5-4-23-6(3-20)11(22)10(5)21/h1,5-6,10-11,20-22H,3-4H2,(H,17,18,19)/t5-,6+,10+,11-/m0/s1
InChIKeyMIKVTDJDKVHVEI-WGDXIWPSSA-N
MW334.25 g/mol
LogP-0.74
Rot. Bonds3

About 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (PubChem CID 167221611) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
PubChem CID167221611
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)cc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)7-1-8(19-9(2-16)18-7)17-5-4-23-6(3-20)11(22)10(5)21/h1,5-6,10-11,20-22H,3-4H2,(H,17,18,19)/t5-,6+,10+,11-/m0/s1
InChIKeyMIKVTDJDKVHVEI-WGDXIWPSSA-N
XLogP-0.74
TPSA131.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (CID 167221611) is 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is N#Cc1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The InChIKey is MIKVTDJDKVHVEI-WGDXIWPSSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c13-12(14,15)7-1-8(19-9(2-16)18-7)17-5-4-23-6(3-20)11(22)10(5)21/h1,5-6,10-11,20-22H,3-4H2,(H,17,18,19)/t5-,6+,10+,11-/m0/s1.
What are the key properties of 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile has a molecular weight of 334.25 g/mol, XLogP of -0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 167221611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).