1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine

C15H15Cl2FN4O — CID 86634065

IUPAC1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine
SMILESC=CCOc1cc(N(C)C)cc(F)c1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C15H15Cl2FN4O/c1-4-5-23-12-7-9(22(2)3)6-11(18)13(12)20-14-10(16)8-19-15(17)21-14/h4,6-8H,1,5H2,2-3H3,(H,19,20,21)
InChIKeyMSAQFJXFYORTGY-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.30
Rot. Bonds6

About 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine

1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine (PubChem CID 86634065) has the molecular formula C15H15Cl2FN4O and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine
PubChem CID86634065
Molecular FormulaC15H15Cl2FN4O
Molecular Weight357.22 g/mol
Exact Mass356.06
IUPAC Name1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine
SMILESC=CCOc1cc(N(C)C)cc(F)c1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C15H15Cl2FN4O/c1-4-5-23-12-7-9(22(2)3)6-11(18)13(12)20-14-10(16)8-19-15(17)21-14/h4,6-8H,1,5H2,2-3H3,(H,19,20,21)
InChIKeyMSAQFJXFYORTGY-UHFFFAOYSA-N
XLogP4.30
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine?
The IUPAC name of 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine (CID 86634065) is 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine.
What is the SMILES notation for 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine?
The canonical SMILES for 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine is C=CCOc1cc(N(C)C)cc(F)c1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine?
The InChIKey is MSAQFJXFYORTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2FN4O/c1-4-5-23-12-7-9(22(2)3)6-11(18)13(12)20-14-10(16)8-19-15(17)21-14/h4,6-8H,1,5H2,2-3H3,(H,19,20,21).
What are the key properties of 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine?
1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine has a molecular weight of 357.22 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,5-dichloropyrimidin-4-yl)-2-fluoro-4-N,4-N-dimethyl-6-prop-2-enoxybenzene-1,4-diamine is sourced from PubChem (CID 86634065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).