6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine

C11H17N5O3 — CID 46221685

IUPAC6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(N)c([N+](=O)[O-])c(OCC2CCCCC2)n1
InChIInChI=1S/C11H17N5O3/c12-9-8(16(17)18)10(15-11(13)14-9)19-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
InChIKeyNZRXIIPDHJPCRT-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.51
Rot. Bonds4

About 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine

6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine (PubChem CID 46221685) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine
PubChem CID46221685
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(N)c([N+](=O)[O-])c(OCC2CCCCC2)n1
InChIInChI=1S/C11H17N5O3/c12-9-8(16(17)18)10(15-11(13)14-9)19-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
InChIKeyNZRXIIPDHJPCRT-UHFFFAOYSA-N
XLogP1.51
TPSA130.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.51
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 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine (CID 46221685) is 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine is Nc1nc(N)c([N+](=O)[O-])c(OCC2CCCCC2)n1.
What is the InChIKey of 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine?
The InChIKey is NZRXIIPDHJPCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c12-9-8(16(17)18)10(15-11(13)14-9)19-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15).
What are the key properties of 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine?
6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine has a molecular weight of 267.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethoxy)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 46221685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).