(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol

C22H37ClF3N5O4 — CID 166681943

IUPAC(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCC(N)(N)OC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H37ClF3N5O4/c1-2-3-4-5-6-7-8-9-10-21(27,28)35-13-15-19(33)18(32)14(12-34-15)29-17-11-16(23)30-20(31-17)22(24,25)26/h11,14-15,18-19,32-33H,2-10,12-13,27-28H2,1H3,(H,29,30,31)/t14-,15+,18+,19-/m0/s1
InChIKeyMWSJPHFTKLYQHW-SFUIVIKGSA-N
MW528.02 g/mol
LogP3.17
Rot. Bonds14

About (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol

(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol (PubChem CID 166681943) 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-(1,1-diaminoundecoxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol
PubChem CID166681943
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-(1,1-diaminoundecoxymethyl)oxane-3,4-diol
SMILESCCCCCCCCCCC(N)(N)OC[C@H]1OC[C@H](Nc2cc(Cl)nc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H37ClF3N5O4/c1-2-3-4-5-6-7-8-9-10-21(27,28)35-13-15-19(33)18(32)14(12-34-15)29-17-11-16(23)30-20(31-17)22(24,25)26/h11,14-15,18-19,32-33H,2-10,12-13,27-28H2,1H3,(H,29,30,31)/t14-,15+,18+,19-/m0/s1
InChIKeyMWSJPHFTKLYQHW-SFUIVIKGSA-N
XLogP3.17
TPSA148.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 53.17
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-(1,1-diaminoundecoxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol (CID 166681943) is (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-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-(1,1-diaminoundecoxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol is CCCCCCCCCCC(N)(N)OC[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-(1,1-diaminoundecoxymethyl)oxane-3,4-diol?
The InChIKey is MWSJPHFTKLYQHW-SFUIVIKGSA-N. The full InChI is InChI=1S/C22H37ClF3N5O4/c1-2-3-4-5-6-7-8-9-10-21(27,28)35-13-15-19(33)18(32)14(12-34-15)29-17-11-16(23)30-20(31-17)22(24,25)26/h11,14-15,18-19,32-33H,2-10,12-13,27-28H2,1H3,(H,29,30,31)/t14-,15+,18+,19-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-2-(1,1-diaminoundecoxymethyl)oxane-3,4-diol has a molecular weight of 528.02 g/mol, XLogP of 3.17, 14 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-(1,1-diaminoundecoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 166681943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).