7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane

C17H18N4O4 — CID 133301932

IUPAC7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESCc1cc(N2CCC3(C2)OCCO3)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H18N4O4/c1-12-9-15(20-6-5-17(11-20)24-7-8-25-17)19-16(18-12)13-3-2-4-14(10-13)21(22)23/h2-4,9-10H,5-8,11H2,1H3
InChIKeyOFLSWUOZJATAGX-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.31
Rot. Bonds3

About 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane

7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane (PubChem CID 133301932) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
PubChem CID133301932
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESCc1cc(N2CCC3(C2)OCCO3)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H18N4O4/c1-12-9-15(20-6-5-17(11-20)24-7-8-25-17)19-16(18-12)13-3-2-4-14(10-13)21(22)23/h2-4,9-10H,5-8,11H2,1H3
InChIKeyOFLSWUOZJATAGX-UHFFFAOYSA-N
XLogP2.31
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.31
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 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane (CID 133301932) is 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane is Cc1cc(N2CCC3(C2)OCCO3)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The InChIKey is OFLSWUOZJATAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-12-9-15(20-6-5-17(11-20)24-7-8-25-17)19-16(18-12)13-3-2-4-14(10-13)21(22)23/h2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane?
7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane has a molecular weight of 342.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 133301932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).