2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine

C17H17N7O2 — CID 1420710

IUPAC2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
SMILESCc1cc(NN=Cc2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H17N7O2/c1-11-9-16(20-17(19-11)23-13(3)8-12(2)22-23)21-18-10-14-6-4-5-7-15(14)24(25)26/h4-10H,1-3H3,(H,19,20,21)
InChIKeyZCVXYSHXJFVMBL-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.94
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine

2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine (PubChem CID 1420710) has the molecular formula C17H17N7O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
PubChem CID1420710
Molecular FormulaC17H17N7O2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
SMILESCc1cc(NN=Cc2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H17N7O2/c1-11-9-16(20-17(19-11)23-13(3)8-12(2)22-23)21-18-10-14-6-4-5-7-15(14)24(25)26/h4-10H,1-3H3,(H,19,20,21)
InChIKeyZCVXYSHXJFVMBL-UHFFFAOYSA-N
XLogP2.94
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine (CID 1420710) is 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine is Cc1cc(NN=Cc2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine?
The InChIKey is ZCVXYSHXJFVMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2/c1-11-9-16(20-17(19-11)23-13(3)8-12(2)22-23)21-18-10-14-6-4-5-7-15(14)24(25)26/h4-10H,1-3H3,(H,19,20,21).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine?
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine has a molecular weight of 351.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine is sourced from PubChem (CID 1420710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).