5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine

C13H13BrN4O2 — CID 5332798

IUPAC5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine
SMILESCOc1ccc(/C=N/Nc2ncc(Br)cn2)c(OC)c1
InChIInChI=1S/C13H13BrN4O2/c1-19-11-4-3-9(12(5-11)20-2)6-17-18-13-15-7-10(14)8-16-13/h3-8H,1-2H3,(H,15,16,18)/b17-6+
InChIKeyPSWWKGLSCDMPQX-UBKPWBPPSA-N
MW337.18 g/mol
LogP2.70
Rot. Bonds5

About 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine

5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine (PubChem CID 5332798) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine
PubChem CID5332798
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine
SMILESCOc1ccc(/C=N/Nc2ncc(Br)cn2)c(OC)c1
InChIInChI=1S/C13H13BrN4O2/c1-19-11-4-3-9(12(5-11)20-2)6-17-18-13-15-7-10(14)8-16-13/h3-8H,1-2H3,(H,15,16,18)/b17-6+
InChIKeyPSWWKGLSCDMPQX-UBKPWBPPSA-N
XLogP2.70
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine (CID 5332798) is 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine is COc1ccc(/C=N/Nc2ncc(Br)cn2)c(OC)c1.
What is the InChIKey of 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine?
The InChIKey is PSWWKGLSCDMPQX-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-19-11-4-3-9(12(5-11)20-2)6-17-18-13-15-7-10(14)8-16-13/h3-8H,1-2H3,(H,15,16,18)/b17-6+.
What are the key properties of 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine?
5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine has a molecular weight of 337.18 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 5332798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).