4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine

C12H17N5O4 — CID 3231370

IUPAC4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine
SMILESO=[N+]([O-])c1cnc(N2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C12H17N5O4/c18-17(19)10-9-13-12(16-3-7-21-8-4-16)14-11(10)15-1-5-20-6-2-15/h9H,1-8H2
InChIKeyBAOGEAQSHDKNJO-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.06
Rot. Bonds3

About 4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine

4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine (PubChem CID 3231370) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine.

Molecular Properties

Compound Name4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine
PubChem CID3231370
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine
SMILESO=[N+]([O-])c1cnc(N2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C12H17N5O4/c18-17(19)10-9-13-12(16-3-7-21-8-4-16)14-11(10)15-1-5-20-6-2-15/h9H,1-8H2
InChIKeyBAOGEAQSHDKNJO-UHFFFAOYSA-N
XLogP0.06
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.06
H-Bond Donors ≤ 50
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-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine?
The IUPAC name of 4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine (CID 3231370) is 4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine.
What is the SMILES notation for 4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine?
The canonical SMILES for 4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine is O=[N+]([O-])c1cnc(N2CCOCC2)nc1N1CCOCC1.
What is the InChIKey of 4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine?
The InChIKey is BAOGEAQSHDKNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c18-17(19)10-9-13-12(16-3-7-21-8-4-16)14-11(10)15-1-5-20-6-2-15/h9H,1-8H2.
What are the key properties of 4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine?
4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine has a molecular weight of 295.30 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-yl-5-nitropyrimidin-4-yl)morpholine is sourced from PubChem (CID 3231370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).