4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine

C11H19N5O3 — CID 21400881

IUPAC4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine
SMILESCCNc1nc(OC)nc(NC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O3/c1-6-12-8-7(16(17)18)9(15-11(2,3)4)14-10(13-8)19-5/h6H2,1-5H3,(H2,12,13,14,15)
InChIKeyLNUZGRDAJLKBNW-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.04
Rot. Bonds5

About 4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine

4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine (PubChem CID 21400881) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine
PubChem CID21400881
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine
SMILESCCNc1nc(OC)nc(NC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O3/c1-6-12-8-7(16(17)18)9(15-11(2,3)4)14-10(13-8)19-5/h6H2,1-5H3,(H2,12,13,14,15)
InChIKeyLNUZGRDAJLKBNW-UHFFFAOYSA-N
XLogP2.04
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
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-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine (CID 21400881) is 4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine is CCNc1nc(OC)nc(NC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine?
The InChIKey is LNUZGRDAJLKBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-6-12-8-7(16(17)18)9(15-11(2,3)4)14-10(13-8)19-5/h6H2,1-5H3,(H2,12,13,14,15).
What are the key properties of 4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine?
4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine has a molecular weight of 269.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-6-N-ethyl-2-methoxy-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 21400881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).