4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine

C11H11ClN4O3S — CID 175333259

IUPAC4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESCC1COCCN1c1nc(Cl)nc2c([N+](=O)[O-])csc12
InChIInChI=1S/C11H11ClN4O3S/c1-6-4-19-3-2-15(6)10-9-8(13-11(12)14-10)7(5-20-9)16(17)18/h5-6H,2-4H2,1H3
InChIKeyYBPUCTKMQMEUIR-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.48
Rot. Bonds2

About 4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine

4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine (PubChem CID 175333259) has the molecular formula C11H11ClN4O3S and a molecular weight of 314.75 g/mol. Its IUPAC name is 4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine.

Molecular Properties

Compound Name4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
PubChem CID175333259
Molecular FormulaC11H11ClN4O3S
Molecular Weight314.75 g/mol
Exact Mass314.02
IUPAC Name4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESCC1COCCN1c1nc(Cl)nc2c([N+](=O)[O-])csc12
InChIInChI=1S/C11H11ClN4O3S/c1-6-4-19-3-2-15(6)10-9-8(13-11(12)14-10)7(5-20-9)16(17)18/h5-6H,2-4H2,1H3
InChIKeyYBPUCTKMQMEUIR-UHFFFAOYSA-N
XLogP2.48
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine?
The IUPAC name of 4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine (CID 175333259) is 4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine.
What is the SMILES notation for 4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine?
The canonical SMILES for 4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine is CC1COCCN1c1nc(Cl)nc2c([N+](=O)[O-])csc12.
What is the InChIKey of 4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine?
The InChIKey is YBPUCTKMQMEUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3S/c1-6-4-19-3-2-15(6)10-9-8(13-11(12)14-10)7(5-20-9)16(17)18/h5-6H,2-4H2,1H3.
What are the key properties of 4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine?
4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine has a molecular weight of 314.75 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine is sourced from PubChem (CID 175333259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).