4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine

C13H14N4O2 — CID 776676

IUPAC4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H14N4O2/c1-8-4-5-11(7-12(8)17(18)19)16-13-14-9(2)6-10(3)15-13/h4-7H,1-3H3,(H,14,15,16)
InChIKeyPLHFVMIRTSEBLE-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.05
Rot. Bonds3

About 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine

4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine (PubChem CID 776676) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine
PubChem CID776676
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H14N4O2/c1-8-4-5-11(7-12(8)17(18)19)16-13-14-9(2)6-10(3)15-13/h4-7H,1-3H3,(H,14,15,16)
InChIKeyPLHFVMIRTSEBLE-UHFFFAOYSA-N
XLogP3.05
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine (CID 776676) is 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine is Cc1cc(C)nc(Nc2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is PLHFVMIRTSEBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-4-5-11(7-12(8)17(18)19)16-13-14-9(2)6-10(3)15-13/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine?
4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 258.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 776676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).