6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine

C15H27N7O2 — CID 3830679

IUPAC6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C15H27N7O2/c1-20(2)9-7-8-17-15-18-13(16)12(22(23)24)14(19-15)21-10-5-3-4-6-11-21/h3-11H2,1-2H3,(H3,16,17,18,19)
InChIKeyAKXMXZBIFOJBPI-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.71
Rot. Bonds7

About 6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine

6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 3830679) has the molecular formula C15H27N7O2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
PubChem CID3830679
Molecular FormulaC15H27N7O2
Molecular Weight337.43 g/mol
Exact Mass337.22
IUPAC Name6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C15H27N7O2/c1-20(2)9-7-8-17-15-18-13(16)12(22(23)24)14(19-15)21-10-5-3-4-6-11-21/h3-11H2,1-2H3,(H3,16,17,18,19)
InChIKeyAKXMXZBIFOJBPI-UHFFFAOYSA-N
XLogP1.71
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine (CID 3830679) is 6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine is CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is AKXMXZBIFOJBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O2/c1-20(2)9-7-8-17-15-18-13(16)12(22(23)24)14(19-15)21-10-5-3-4-6-11-21/h3-11H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 337.43 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3830679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).