2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine

C18H18N6O4S — CID 3296139

IUPAC2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine
SMILESCC1CN(c2ncnc(Oc3ccc(-c4csnn4)cc3)c2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C18H18N6O4S/c1-11-7-23(8-12(2)27-11)17-16(24(25)26)18(20-10-19-17)28-14-5-3-13(4-6-14)15-9-29-22-21-15/h3-6,9-12H,7-8H2,1-2H3
InChIKeyOMSBUKXUJQBERB-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.31
Rot. Bonds5

About 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine

2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine (PubChem CID 3296139) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine
PubChem CID3296139
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine
SMILESCC1CN(c2ncnc(Oc3ccc(-c4csnn4)cc3)c2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C18H18N6O4S/c1-11-7-23(8-12(2)27-11)17-16(24(25)26)18(20-10-19-17)28-14-5-3-13(4-6-14)15-9-29-22-21-15/h3-6,9-12H,7-8H2,1-2H3
InChIKeyOMSBUKXUJQBERB-UHFFFAOYSA-N
XLogP3.31
TPSA116.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine (CID 3296139) is 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine is CC1CN(c2ncnc(Oc3ccc(-c4csnn4)cc3)c2[N+](=O)[O-])CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine?
The InChIKey is OMSBUKXUJQBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-11-7-23(8-12(2)27-11)17-16(24(25)26)18(20-10-19-17)28-14-5-3-13(4-6-14)15-9-29-22-21-15/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine?
2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine has a molecular weight of 414.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[5-nitro-6-[4-(thiadiazol-4-yl)phenoxy]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 3296139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).