4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine

C15H20N6O2 — CID 70287129

IUPAC4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine
SMILESCC1=C([N+](=O)[O-])C(n2ccnc2)N(C2(C)CC=CCC2)C(N)=N1
InChIInChI=1S/C15H20N6O2/c1-11-12(21(22)23)13(19-9-8-17-10-19)20(14(16)18-11)15(2)6-4-3-5-7-15/h3-4,8-10,13H,5-7H2,1-2H3,(H2,16,18)
InChIKeyLLYGEGDWBCWDMZ-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.02
Rot. Bonds3

About 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine

4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine (PubChem CID 70287129) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine.

Molecular Properties

Compound Name4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine
PubChem CID70287129
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine
SMILESCC1=C([N+](=O)[O-])C(n2ccnc2)N(C2(C)CC=CCC2)C(N)=N1
InChIInChI=1S/C15H20N6O2/c1-11-12(21(22)23)13(19-9-8-17-10-19)20(14(16)18-11)15(2)6-4-3-5-7-15/h3-4,8-10,13H,5-7H2,1-2H3,(H2,16,18)
InChIKeyLLYGEGDWBCWDMZ-UHFFFAOYSA-N
XLogP2.02
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine?
The IUPAC name of 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine (CID 70287129) is 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine.
What is the SMILES notation for 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine?
The canonical SMILES for 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine is CC1=C([N+](=O)[O-])C(n2ccnc2)N(C2(C)CC=CCC2)C(N)=N1.
What is the InChIKey of 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine?
The InChIKey is LLYGEGDWBCWDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-11-12(21(22)23)13(19-9-8-17-10-19)20(14(16)18-11)15(2)6-4-3-5-7-15/h3-4,8-10,13H,5-7H2,1-2H3,(H2,16,18).
What are the key properties of 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine?
4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine has a molecular weight of 316.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-6-methyl-3-(1-methylcyclohex-3-en-1-yl)-5-nitro-4H-pyrimidin-2-amine is sourced from PubChem (CID 70287129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).