4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine

C12H10F2N6O3 — CID 3699628

IUPAC4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NN=Cc2ccccc2OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C12H10F2N6O3/c13-12(14)23-8-4-2-1-3-7(8)5-18-19-11-9(20(21)22)10(15)16-6-17-11/h1-6,12H,(H3,15,16,17,19)
InChIKeyLJYOMYUSJYFCPG-UHFFFAOYSA-N
MW324.25 g/mol
LogP2.01
Rot. Bonds6

About 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine

4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine (PubChem CID 3699628) has the molecular formula C12H10F2N6O3 and a molecular weight of 324.25 g/mol. Its IUPAC name is 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine
PubChem CID3699628
Molecular FormulaC12H10F2N6O3
Molecular Weight324.25 g/mol
Exact Mass324.08
IUPAC Name4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NN=Cc2ccccc2OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C12H10F2N6O3/c13-12(14)23-8-4-2-1-3-7(8)5-18-19-11-9(20(21)22)10(15)16-6-17-11/h1-6,12H,(H3,15,16,17,19)
InChIKeyLJYOMYUSJYFCPG-UHFFFAOYSA-N
XLogP2.01
TPSA128.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 52.01
H-Bond Donors ≤ 52
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 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine (CID 3699628) is 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NN=Cc2ccccc2OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine?
The InChIKey is LJYOMYUSJYFCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N6O3/c13-12(14)23-8-4-2-1-3-7(8)5-18-19-11-9(20(21)22)10(15)16-6-17-11/h1-6,12H,(H3,15,16,17,19).
What are the key properties of 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine?
4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine has a molecular weight of 324.25 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 3699628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).