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

C12H12N4O2 — CID 12817725

IUPAC4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O2/c1-8-7-9(2)14-12(13-8)15-10-5-3-4-6-11(10)16(17)18/h3-7H,1-2H3,(H,13,14,15)
InChIKeyDYTJZNMDFKTKCS-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.75
Rot. Bonds3

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

4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine (PubChem CID 12817725) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine
PubChem CID12817725
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N4O2/c1-8-7-9(2)14-12(13-8)15-10-5-3-4-6-11(10)16(17)18/h3-7H,1-2H3,(H,13,14,15)
InChIKeyDYTJZNMDFKTKCS-UHFFFAOYSA-N
XLogP2.75
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.75
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-(2-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine (CID 12817725) is 4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine is Cc1cc(C)nc(Nc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine?
The InChIKey is DYTJZNMDFKTKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-8-7-9(2)14-12(13-8)15-10-5-3-4-6-11(10)16(17)18/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of 4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine?
4,6-dimethyl-N-(2-nitrophenyl)pyrimidin-2-amine has a molecular weight of 244.25 g/mol, XLogP of 2.75, 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-(2-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 12817725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).