4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine

C12H13FN6O3 — CID 748206

IUPAC4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine
SMILESCc1ncc([N+](=O)[O-])n1-c1nc(N2CCOCC2)ncc1F
InChIInChI=1S/C12H13FN6O3/c1-8-14-7-10(19(20)21)18(8)11-9(13)6-15-12(16-11)17-2-4-22-5-3-17/h6-7H,2-5H2,1H3
InChIKeyRUSMHXSGZMWSSB-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.85
Rot. Bonds3

About 4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine

4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine (PubChem CID 748206) has the molecular formula C12H13FN6O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is 4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine
PubChem CID748206
Molecular FormulaC12H13FN6O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine
SMILESCc1ncc([N+](=O)[O-])n1-c1nc(N2CCOCC2)ncc1F
InChIInChI=1S/C12H13FN6O3/c1-8-14-7-10(19(20)21)18(8)11-9(13)6-15-12(16-11)17-2-4-22-5-3-17/h6-7H,2-5H2,1H3
InChIKeyRUSMHXSGZMWSSB-UHFFFAOYSA-N
XLogP0.85
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.85
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-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine (CID 748206) is 4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine is Cc1ncc([N+](=O)[O-])n1-c1nc(N2CCOCC2)ncc1F.
What is the InChIKey of 4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine?
The InChIKey is RUSMHXSGZMWSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN6O3/c1-8-14-7-10(19(20)21)18(8)11-9(13)6-15-12(16-11)17-2-4-22-5-3-17/h6-7H,2-5H2,1H3.
What are the key properties of 4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine?
4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine has a molecular weight of 308.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-4-(2-methyl-5-nitroimidazol-1-yl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 748206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).