4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride

C13H15ClN4O2 — CID 2967317

IUPAC4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(C)nc(Nc2cc([N+](=O)[O-])ccc2C)n1.Cl
InChIInChI=1S/C13H14N4O2.ClH/c1-8-4-5-11(17(18)19)7-12(8)16-13-14-9(2)6-10(3)15-13;/h4-7H,1-3H3,(H,14,15,16);1H
InChIKeyNAXIZACSAGNBPZ-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.48
Rot. Bonds3

About 4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride

4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride (PubChem CID 2967317) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride
PubChem CID2967317
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride
SMILESCc1cc(C)nc(Nc2cc([N+](=O)[O-])ccc2C)n1.Cl
InChIInChI=1S/C13H14N4O2.ClH/c1-8-4-5-11(17(18)19)7-12(8)16-13-14-9(2)6-10(3)15-13;/h4-7H,1-3H3,(H,14,15,16);1H
InChIKeyNAXIZACSAGNBPZ-UHFFFAOYSA-N
XLogP3.48
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.48
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-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of 4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride (CID 2967317) is 4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride is Cc1cc(C)nc(Nc2cc([N+](=O)[O-])ccc2C)n1.Cl.
What is the InChIKey of 4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride?
The InChIKey is NAXIZACSAGNBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2.ClH/c1-8-4-5-11(17(18)19)7-12(8)16-13-14-9(2)6-10(3)15-13;/h4-7H,1-3H3,(H,14,15,16);1H.
What are the key properties of 4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride?
4,6-dimethyl-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride has a molecular weight of 294.74 g/mol, XLogP of 3.48, 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-methyl-5-nitrophenyl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 2967317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).