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

C11H16ClN7O2 — CID 56851069

IUPAC6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1cc(NCCCn2ccnc2[N+](=O)[O-])nc(N)n1.Cl
InChIInChI=1S/C11H15N7O2.ClH/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);1H
InChIKeyNFPJEMYQGPSBDC-UHFFFAOYSA-N
MW313.75 g/mol
LogP1.40
Rot. Bonds6

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

6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 56851069) has the molecular formula C11H16ClN7O2 and a molecular weight of 313.75 g/mol. Its IUPAC name is 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride
PubChem CID56851069
Molecular FormulaC11H16ClN7O2
Molecular Weight313.75 g/mol
Exact Mass313.11
IUPAC Name6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCc1cc(NCCCn2ccnc2[N+](=O)[O-])nc(N)n1.Cl
InChIInChI=1S/C11H15N7O2.ClH/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);1H
InChIKeyNFPJEMYQGPSBDC-UHFFFAOYSA-N
XLogP1.40
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 51.40
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;hydrochloride?
The IUPAC name of 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride (CID 56851069) is 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride is Cc1cc(NCCCn2ccnc2[N+](=O)[O-])nc(N)n1.Cl.
What is the InChIKey of 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is NFPJEMYQGPSBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2.ClH/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);1H.
What are the key properties of 6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride?
6-methyl-4-N-[3-(2-nitroimidazol-1-yl)propyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 313.75 g/mol, XLogP of 1.40, 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;hydrochloride is sourced from PubChem (CID 56851069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).