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

C12H20N6O2 — CID 3310867

IUPAC6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine
SMILESCN(C)c1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C12H20N6O2/c1-16(2)12-14-10(13)9(18(19)20)11(15-12)17-7-5-3-4-6-8-17/h3-8H2,1-2H3,(H2,13,14,15)
InChIKeyACHYNKZFCPNNGR-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.41
Rot. Bonds3

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

6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine (PubChem CID 3310867) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine
PubChem CID3310867
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine
SMILESCN(C)c1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C12H20N6O2/c1-16(2)12-14-10(13)9(18(19)20)11(15-12)17-7-5-3-4-6-8-17/h3-8H2,1-2H3,(H2,13,14,15)
InChIKeyACHYNKZFCPNNGR-UHFFFAOYSA-N
XLogP1.41
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
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,2-N-dimethyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine (CID 3310867) is 6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine is CN(C)c1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is ACHYNKZFCPNNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-16(2)12-14-10(13)9(18(19)20)11(15-12)17-7-5-3-4-6-8-17/h3-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine?
6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 280.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N,2-N-dimethyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3310867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).