4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

C18H20N5O4S+ — CID 9111922

IUPAC4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
SMILESCc1sc2nc(C[NH+]3CCOCC3)nc(Oc3cccnc3[N+](=O)[O-])c2c1C
InChIInChI=1S/C18H19N5O4S/c1-11-12(2)28-18-15(11)17(27-13-4-3-5-19-16(13)23(24)25)20-14(21-18)10-22-6-8-26-9-7-22/h3-5H,6-10H2,1-2H3/p+1
InChIKeyPAZMMBWHEYQTFB-UHFFFAOYSA-O
MW402.46 g/mol
LogP1.82
Rot. Bonds5

About 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium

4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (PubChem CID 9111922) has the molecular formula C18H20N5O4S+ and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
PubChem CID9111922
Molecular FormulaC18H20N5O4S+
Molecular Weight402.46 g/mol
Exact Mass402.12
IUPAC Name4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
SMILESCc1sc2nc(C[NH+]3CCOCC3)nc(Oc3cccnc3[N+](=O)[O-])c2c1C
InChIInChI=1S/C18H19N5O4S/c1-11-12(2)28-18-15(11)17(27-13-4-3-5-19-16(13)23(24)25)20-14(21-18)10-22-6-8-26-9-7-22/h3-5H,6-10H2,1-2H3/p+1
InChIKeyPAZMMBWHEYQTFB-UHFFFAOYSA-O
XLogP1.82
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The IUPAC name of 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium (CID 9111922) is 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium.
What is the SMILES notation for 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The canonical SMILES for 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is Cc1sc2nc(C[NH+]3CCOCC3)nc(Oc3cccnc3[N+](=O)[O-])c2c1C.
What is the InChIKey of 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
The InChIKey is PAZMMBWHEYQTFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N5O4S/c1-11-12(2)28-18-15(11)17(27-13-4-3-5-19-16(13)23(24)25)20-14(21-18)10-22-6-8-26-9-7-22/h3-5H,6-10H2,1-2H3/p+1.
What are the key properties of 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium?
4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium has a molecular weight of 402.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,6-dimethyl-4-[(2-nitro-3-pyridinyl)oxy]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 9111922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).