6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine

C13H12ClFN4O2 — CID 87390531

IUPAC6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine
SMILESCO/N=C\c1c(N)ncnc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C13H12ClFN4O2/c1-20-19-5-10-12(16)17-7-18-13(10)21-6-8-2-3-9(15)4-11(8)14/h2-5,7H,6H2,1H3,(H2,16,17,18)/b19-5-
InChIKeySKJPSNJVAAYFOB-IPKBDRFQSA-N
MW310.72 g/mol
LogP2.41
Rot. Bonds5

About 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine

6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine (PubChem CID 87390531) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine
PubChem CID87390531
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine
SMILESCO/N=C\c1c(N)ncnc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C13H12ClFN4O2/c1-20-19-5-10-12(16)17-7-18-13(10)21-6-8-2-3-9(15)4-11(8)14/h2-5,7H,6H2,1H3,(H2,16,17,18)/b19-5-
InChIKeySKJPSNJVAAYFOB-IPKBDRFQSA-N
XLogP2.41
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 52.41
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 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine (CID 87390531) is 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine is CO/N=C\c1c(N)ncnc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is SKJPSNJVAAYFOB-IPKBDRFQSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c1-20-19-5-10-12(16)17-7-18-13(10)21-6-8-2-3-9(15)4-11(8)14/h2-5,7H,6H2,1H3,(H2,16,17,18)/b19-5-.
What are the key properties of 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine?
6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 310.72 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 87390531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).