6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine

C6H7ClF2N4O — CID 23358647

IUPAC6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(OC(F)(F)Cl)nc(N)n1
InChIInChI=1S/C6H7ClF2N4O/c1-11-3-2-4(13-5(10)12-3)14-6(7,8)9/h2H,1H3,(H3,10,11,12,13)
InChIKeyKFOQCYSQYOPAKL-UHFFFAOYSA-N
MW224.60 g/mol
LogP1.27
Rot. Bonds3

About 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine

6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 23358647) has the molecular formula C6H7ClF2N4O and a molecular weight of 224.60 g/mol. Its IUPAC name is 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine
PubChem CID23358647
Molecular FormulaC6H7ClF2N4O
Molecular Weight224.60 g/mol
Exact Mass224.03
IUPAC Name6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(OC(F)(F)Cl)nc(N)n1
InChIInChI=1S/C6H7ClF2N4O/c1-11-3-2-4(13-5(10)12-3)14-6(7,8)9/h2H,1H3,(H3,10,11,12,13)
InChIKeyKFOQCYSQYOPAKL-UHFFFAOYSA-N
XLogP1.27
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.60
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine (CID 23358647) is 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine is CNc1cc(OC(F)(F)Cl)nc(N)n1.
What is the InChIKey of 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is KFOQCYSQYOPAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF2N4O/c1-11-3-2-4(13-5(10)12-3)14-6(7,8)9/h2H,1H3,(H3,10,11,12,13).
What are the key properties of 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine?
6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 224.60 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 23358647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).