6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine

C15H26N6O2 — CID 3283737

IUPAC6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C15H26N6O2/c1-11(2)7-8-17-15-18-13(16)12(21(22)23)14(19-15)20-9-5-3-4-6-10-20/h11H,3-10H2,1-2H3,(H3,16,17,18,19)
InChIKeyXACMCRDOIWGKAT-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.81
Rot. Bonds6

About 6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine

6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3283737) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3283737
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C15H26N6O2/c1-11(2)7-8-17-15-18-13(16)12(21(22)23)14(19-15)20-9-5-3-4-6-10-20/h11H,3-10H2,1-2H3,(H3,16,17,18,19)
InChIKeyXACMCRDOIWGKAT-UHFFFAOYSA-N
XLogP2.81
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.81
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-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine (CID 3283737) is 6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine is CC(C)CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is XACMCRDOIWGKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-11(2)7-8-17-15-18-13(16)12(21(22)23)14(19-15)20-9-5-3-4-6-10-20/h11H,3-10H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine?
6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 322.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3283737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).