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

C16H30N8O2 — CID 4285629

IUPAC2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1
InChIInChI=1S/C16H30N8O2/c1-4-22(5-2)8-6-7-18-16-19-14(17)13(24(25)26)15(20-16)23-11-9-21(3)10-12-23/h4-12H2,1-3H3,(H3,17,18,19,20)
InChIKeyRQQMHVLTYUYZGL-UHFFFAOYSA-N
MW366.47 g/mol
LogP0.86
Rot. Bonds9

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

2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 4285629) has the molecular formula C16H30N8O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID4285629
Molecular FormulaC16H30N8O2
Molecular Weight366.47 g/mol
Exact Mass366.25
IUPAC Name2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1
InChIInChI=1S/C16H30N8O2/c1-4-22(5-2)8-6-7-18-16-19-14(17)13(24(25)26)15(20-16)23-11-9-21(3)10-12-23/h4-12H2,1-3H3,(H3,17,18,19,20)
InChIKeyRQQMHVLTYUYZGL-UHFFFAOYSA-N
XLogP0.86
TPSA116.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (CID 4285629) is 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1.
What is the InChIKey of 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is RQQMHVLTYUYZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8O2/c1-4-22(5-2)8-6-7-18-16-19-14(17)13(24(25)26)15(20-16)23-11-9-21(3)10-12-23/h4-12H2,1-3H3,(H3,17,18,19,20).
What are the key properties of 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 366.47 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 4285629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).