6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine

C11H15N7O2 — CID 56851070

IUPAC6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCc1cc(NCCCn2ccnc2[N+](=O)[O-])nc(N)n1
InChIInChI=1S/C11H15N7O2/c1-8-7-9(16-10(12)15-8)13-3-2-5-17-6-4-14-11(17)18(19)20/h4,6-7H,2-3,5H2,1H3,(H3,12,13,15,16)
InChIKeyRFUCGPACEDLPEU-UHFFFAOYSA-N
MW277.29 g/mol
LogP0.97
Rot. Bonds6

About 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine

6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 56851070) has the molecular formula C11H15N7O2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine
PubChem CID56851070
Molecular FormulaC11H15N7O2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCc1cc(NCCCn2ccnc2[N+](=O)[O-])nc(N)n1
InChIInChI=1S/C11H15N7O2/c1-8-7-9(16-10(12)15-8)13-3-2-5-17-6-4-14-11(17)18(19)20/h4,6-7H,2-3,5H2,1H3,(H3,12,13,15,16)
InChIKeyRFUCGPACEDLPEU-UHFFFAOYSA-N
XLogP0.97
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 50.97
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-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine (CID 56851070) is 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine is Cc1cc(NCCCn2ccnc2[N+](=O)[O-])nc(N)n1.
What is the InChIKey of 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is RFUCGPACEDLPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2/c1-8-7-9(16-10(12)15-8)13-3-2-5-17-6-4-14-11(17)18(19)20/h4,6-7H,2-3,5H2,1H3,(H3,12,13,15,16).
What are the key properties of 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine?
6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 277.29 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 56851070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).