6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine

C12H11ClFN5 — CID 2842124

IUPAC6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine
SMILESCC(=NNc1nc(N)cc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C12H11ClFN5/c1-7(8-2-4-9(14)5-3-8)18-19-12-16-10(13)6-11(15)17-12/h2-6H,1H3,(H3,15,16,17,19)
InChIKeyFCBUSFHNSPOGGE-UHFFFAOYSA-N
MW279.71 g/mol
LogP2.69
Rot. Bonds3

About 6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine

6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine (PubChem CID 2842124) has the molecular formula C12H11ClFN5 and a molecular weight of 279.71 g/mol. Its IUPAC name is 6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine
PubChem CID2842124
Molecular FormulaC12H11ClFN5
Molecular Weight279.71 g/mol
Exact Mass279.07
IUPAC Name6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine
SMILESCC(=NNc1nc(N)cc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C12H11ClFN5/c1-7(8-2-4-9(14)5-3-8)18-19-12-16-10(13)6-11(15)17-12/h2-6H,1H3,(H3,15,16,17,19)
InChIKeyFCBUSFHNSPOGGE-UHFFFAOYSA-N
XLogP2.69
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine (CID 2842124) is 6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine is CC(=NNc1nc(N)cc(Cl)n1)c1ccc(F)cc1.
What is the InChIKey of 6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine?
The InChIKey is FCBUSFHNSPOGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN5/c1-7(8-2-4-9(14)5-3-8)18-19-12-16-10(13)6-11(15)17-12/h2-6H,1H3,(H3,15,16,17,19).
What are the key properties of 6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine?
6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine has a molecular weight of 279.71 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[1-(4-fluorophenyl)ethylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 2842124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).