4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine

C13H13Cl2FN4O — CID 83078014

IUPAC4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine
SMILESCCCOc1ncnc(Nc2c(Cl)cc(F)cc2Cl)c1N
InChIInChI=1S/C13H13Cl2FN4O/c1-2-3-21-13-10(17)12(18-6-19-13)20-11-8(14)4-7(16)5-9(11)15/h4-6H,2-3,17H2,1H3,(H,18,19,20)
InChIKeyVFOTWPGGPVOYDH-UHFFFAOYSA-N
MW331.18 g/mol
LogP4.04
Rot. Bonds5

About 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine

4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine (PubChem CID 83078014) has the molecular formula C13H13Cl2FN4O and a molecular weight of 331.18 g/mol. Its IUPAC name is 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine
PubChem CID83078014
Molecular FormulaC13H13Cl2FN4O
Molecular Weight331.18 g/mol
Exact Mass330.05
IUPAC Name4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine
SMILESCCCOc1ncnc(Nc2c(Cl)cc(F)cc2Cl)c1N
InChIInChI=1S/C13H13Cl2FN4O/c1-2-3-21-13-10(17)12(18-6-19-13)20-11-8(14)4-7(16)5-9(11)15/h4-6H,2-3,17H2,1H3,(H,18,19,20)
InChIKeyVFOTWPGGPVOYDH-UHFFFAOYSA-N
XLogP4.04
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine (CID 83078014) is 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine is CCCOc1ncnc(Nc2c(Cl)cc(F)cc2Cl)c1N.
What is the InChIKey of 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine?
The InChIKey is VFOTWPGGPVOYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN4O/c1-2-3-21-13-10(17)12(18-6-19-13)20-11-8(14)4-7(16)5-9(11)15/h4-6H,2-3,17H2,1H3,(H,18,19,20).
What are the key properties of 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine?
4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine has a molecular weight of 331.18 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,6-dichloro-4-fluorophenyl)-6-propoxypyrimidine-4,5-diamine is sourced from PubChem (CID 83078014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).