(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol

C22H37ClF3N5O4 — CID 166681944

IUPAC(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol
SMILESNC(N)CCCCCCCCCCOC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H37ClF3N5O4/c23-16-11-18(31-21(30-16)22(24,25)26)29-14-12-35-15(20(33)19(14)32)13-34-10-8-6-4-2-1-3-5-7-9-17(27)28/h11,14-15,17,19-20,32-33H,1-10,12-13,27-28H2,(H,29,30,31)/t14-,15+,19+,20-/m0/s1
InChIKeyVSQYBYJMCRKICB-BWMZKYQQSA-N
MW528.02 g/mol
LogP2.82
Rot. Bonds15

About (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol

(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol (PubChem CID 166681944) has the molecular formula C22H37ClF3N5O4 and a molecular weight of 528.02 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol
PubChem CID166681944
Molecular FormulaC22H37ClF3N5O4
Molecular Weight528.02 g/mol
Exact Mass527.25
IUPAC Name(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol
SMILESNC(N)CCCCCCCCCCOC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H37ClF3N5O4/c23-16-11-18(31-21(30-16)22(24,25)26)29-14-12-35-15(20(33)19(14)32)13-34-10-8-6-4-2-1-3-5-7-9-17(27)28/h11,14-15,17,19-20,32-33H,1-10,12-13,27-28H2,(H,29,30,31)/t14-,15+,19+,20-/m0/s1
InChIKeyVSQYBYJMCRKICB-BWMZKYQQSA-N
XLogP2.82
TPSA148.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol (CID 166681944) is (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol is NC(N)CCCCCCCCCCOC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol?
The InChIKey is VSQYBYJMCRKICB-BWMZKYQQSA-N. The full InChI is InChI=1S/C22H37ClF3N5O4/c23-16-11-18(31-21(30-16)22(24,25)26)29-14-12-35-15(20(33)19(14)32)13-34-10-8-6-4-2-1-3-5-7-9-17(27)28/h11,14-15,17,19-20,32-33H,1-10,12-13,27-28H2,(H,29,30,31)/t14-,15+,19+,20-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol has a molecular weight of 528.02 g/mol, XLogP of 2.82, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(11,11-diaminoundecoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 166681944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).