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

C17H31N7O2 — CID 3980475

IUPAC6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C17H31N7O2/c1-3-22(4-2)11-9-10-19-17-20-15(18)14(24(25)26)16(21-17)23-12-7-5-6-8-13-23/h3-13H2,1-2H3,(H3,18,19,20,21)
InChIKeyJCLVDYJDSHXOTC-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.49
Rot. Bonds9

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

6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 3980475) has the molecular formula C17H31N7O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine
PubChem CID3980475
Molecular FormulaC17H31N7O2
Molecular Weight365.48 g/mol
Exact Mass365.25
IUPAC Name6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C17H31N7O2/c1-3-22(4-2)11-9-10-19-17-20-15(18)14(24(25)26)16(21-17)23-12-7-5-6-8-13-23/h3-13H2,1-2H3,(H3,18,19,20,21)
InChIKeyJCLVDYJDSHXOTC-UHFFFAOYSA-N
XLogP2.49
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.49
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-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine (CID 3980475) is 6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine is CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is JCLVDYJDSHXOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O2/c1-3-22(4-2)11-9-10-19-17-20-15(18)14(24(25)26)16(21-17)23-12-7-5-6-8-13-23/h3-13H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine?
6-(azepan-1-yl)-2-N-[3-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 365.48 g/mol, XLogP of 2.49, 9 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-(diethylamino)propyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3980475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).