[(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate

C31H31N3O3S — CID 122574579

IUPAC[(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate
SMILESC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ncccn2)O1
InChIInChI=1S/C31H31N3O3S/c1-23-20-27(34(21-24-12-5-2-6-13-24)22-25-14-7-3-8-15-25)28(37-29(35)26-16-9-4-10-17-26)30(36-23)38-31-32-18-11-19-33-31/h2-19,23,27-28,30H,20-22H2,1H3/t23-,27+,28-,30+/m1/s1
InChIKeyADBTVYNAUFAVQR-MWSQIHEBSA-N
MW525.67 g/mol
LogP6.00
Rot. Bonds9

About [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate (PubChem CID 122574579) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate
PubChem CID122574579
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC Name[(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate
SMILESC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ncccn2)O1
InChIInChI=1S/C31H31N3O3S/c1-23-20-27(34(21-24-12-5-2-6-13-24)22-25-14-7-3-8-15-25)28(37-29(35)26-16-9-4-10-17-26)30(36-23)38-31-32-18-11-19-33-31/h2-19,23,27-28,30H,20-22H2,1H3/t23-,27+,28-,30+/m1/s1
InChIKeyADBTVYNAUFAVQR-MWSQIHEBSA-N
XLogP6.00
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-(dibenzylamino)-6-methyloxane-2,3-diol
CID 140863633
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate
CID 174151409
[4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
CID 122574582
[(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate
CID 158354195
4-(dibenzylamino)-6-methyl-2-propan-2-yloxyoxan-3-ol
CID 134310462
[4-(dibenzylamino)cyclohexyl] benzoate
CID 58137959
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
CID 69240332
[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate
CID 10838747
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate (CID 122574579) is [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate is C[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](Sc2ncccn2)O1.
What is the InChIKey of [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate?
The InChIKey is ADBTVYNAUFAVQR-MWSQIHEBSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-23-20-27(34(21-24-12-5-2-6-13-24)22-25-14-7-3-8-15-25)28(37-29(35)26-16-9-4-10-17-26)30(36-23)38-31-32-18-11-19-33-31/h2-19,23,27-28,30H,20-22H2,1H3/t23-,27+,28-,30+/m1/s1.
What are the key properties of [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate?
[(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate has a molecular weight of 525.67 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,6R)-4-(dibenzylamino)-6-methyl-2-pyrimidin-2-ylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 122574579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).